https://launchpad.net/ubuntu/+source/gromacs/2020-2/+build/18593787 RUN: /usr/share/launchpad-buildd/bin/builder-prep Kernel version: Linux lcy01-amd64-011 4.4.0-171-generic #200-Ubuntu SMP Tue Dec 3 11:04:55 UTC 2019 x86_64 Buildd toolchain package versions: launchpad-buildd_183 python-lpbuildd_183 sbuild_0.67.0-2ubuntu7.1 bzr-builder_0.7.3+bzr174~ppa13~ubuntu14.10.1 bzr_2.7.0-2ubuntu3.1 git-build-recipe_0.3.6~git201906051340.ff11471~ubuntu16.04.1 git_1:2.7.4-0ubuntu1.7 dpkg-dev_1.18.4ubuntu1.6 python-debian_0.1.27ubuntu2. Syncing the system clock with the buildd NTP service... 21 Jan 11:12:52 ntpdate[1901]: adjust time server 10.211.37.1 offset -0.000210 sec RUN: /usr/share/launchpad-buildd/bin/in-target unpack-chroot --backend=chroot --series=focal --arch=amd64 PACKAGEBUILD-18593787 --image-type chroot /home/buildd/filecache-default/e96c25c651525abc9f0cabeb95ea71010abf4ecb Creating target for build PACKAGEBUILD-18593787 RUN: /usr/share/launchpad-buildd/bin/in-target mount-chroot --backend=chroot --series=focal --arch=amd64 PACKAGEBUILD-18593787 Starting target for build PACKAGEBUILD-18593787 RUN: /usr/share/launchpad-buildd/bin/in-target override-sources-list --backend=chroot --series=focal --arch=amd64 PACKAGEBUILD-18593787 'deb http://ftpmaster.internal/ubuntu focal main universe' 'deb http://ftpmaster.internal/ubuntu focal-security main universe' 'deb http://ftpmaster.internal/ubuntu focal-updates main universe' 'deb http://ftpmaster.internal/ubuntu focal-proposed main universe' Overriding sources.list in build-PACKAGEBUILD-18593787 RUN: /usr/share/launchpad-buildd/bin/in-target update-debian-chroot --backend=chroot --series=focal --arch=amd64 PACKAGEBUILD-18593787 Updating target for build PACKAGEBUILD-18593787 Get:1 http://ftpmaster.internal/ubuntu focal InRelease [255 kB] Get:2 http://ftpmaster.internal/ubuntu focal-security InRelease [79.7 kB] Get:3 http://ftpmaster.internal/ubuntu focal-updates InRelease [79.7 kB] Get:4 http://ftpmaster.internal/ubuntu focal-proposed InRelease [255 kB] Get:5 http://ftpmaster.internal/ubuntu focal/main amd64 Packages [965 kB] Get:6 http://ftpmaster.internal/ubuntu focal/main Translation-en [500 kB] Get:7 http://ftpmaster.internal/ubuntu focal/universe amd64 Packages [8567 kB] Get:8 http://ftpmaster.internal/ubuntu focal/universe Translation-en [5139 kB] Get:9 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 Packages [139 kB] Get:10 http://ftpmaster.internal/ubuntu focal-proposed/main Translation-en [61.7 kB] Get:11 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 Packages [487 kB] Get:12 http://ftpmaster.internal/ubuntu focal-proposed/universe Translation-en [243 kB] Fetched 16.8 MB in 3s (6675 kB/s) Reading package lists... Reading package lists... Building dependency tree... Reading state information... Calculating upgrade... The following packages were automatically installed and are no longer required: libffi6 libhogweed4 libisl21 libnettle6 libperl5.28 perl-modules-5.28 Use 'sudo apt autoremove' to remove them. The following NEW packages will be installed: libctf-nobfd0 libctf0 libffi7 libhogweed5 libisl22 libnettle7 libperl5.30 perl-modules-5.30 The following packages will be upgraded: apt base-files base-passwd bash binutils binutils-common binutils-x86-64-linux-gnu bsdutils bzip2 cpp-9 debianutils fdisk g++-9 gcc-9 gcc-9-base gpg gpg-agent gpgconf gpgv gzip hostname libacl1 libapparmor1 libapt-pkg5.90 libasan5 libatomic1 libattr1 libaudit-common libaudit1 libbinutils libblkid1 libbz2-1.0 libc-bin libc-dev-bin libc6 libc6-dev libcap-ng0 libcap2 libcc1-0 libcryptsetup12 libdebconfclient0 libdevmapper1.02.1 libfdisk1 libgcc-9-dev libgcc1 libgcrypt20 libgnutls30 libgomp1 libitm1 libjson-c4 libkmod2 liblockfile-bin liblockfile1 liblsan0 liblz4-1 libmount1 libncurses6 libncursesw6 libp11-kit0 libpam-modules libpam-modules-bin libpam-runtime libpam0g libpcre2-8-0 libquadmath0 libseccomp2 libselinux1 libsemanage-common libsemanage1 libsepol1 libsmartcols1 libsqlite3-0 libssl1.1 libstdc++-9-dev libstdc++6 libsystemd0 libtasn1-6 libtinfo6 libtsan0 libubsan1 libudev1 libuuid1 libzstd1 linux-libc-dev lsb-base mount ncurses-base ncurses-bin openssl perl perl-base sensible-utils systemd systemd-sysv sysvinit-utils util-linux 96 upgraded, 8 newly installed, 0 to remove and 0 not upgraded. Need to get 74.2 MB of archives. After this operation, 64.2 MB of additional disk space will be used. 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http://ftpmaster.internal/ubuntu focal-proposed/main amd64 binutils-common amd64 2.33.50.20200114-0ubuntu1 [2021 kB] Get:11 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 binutils amd64 2.33.50.20200114-0ubuntu1 [70.3 kB] Get:12 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 gcc-9-base amd64 9.2.1-24ubuntu1 [19.0 kB] Get:13 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libgcc1 amd64 1:9.2.1-24ubuntu1 [40.8 kB] Get:14 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libgomp1 amd64 9.2.1-24ubuntu1 [89.2 kB] Get:15 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libitm1 amd64 9.2.1-24ubuntu1 [28.1 kB] Get:16 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libatomic1 amd64 9.2.1-24ubuntu1 [9224 B] Get:17 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libasan5 amd64 9.2.1-24ubuntu1 [395 kB] Get:18 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 liblsan0 amd64 9.2.1-24ubuntu1 [139 kB] Get:19 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libtsan0 amd64 9.2.1-24ubuntu1 [301 kB] Get:20 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libubsan1 amd64 9.2.1-24ubuntu1 [130 kB] Get:21 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libquadmath0 amd64 9.2.1-24ubuntu1 [146 kB] Get:22 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 g++-9 amd64 9.2.1-24ubuntu1 [11.0 MB] Get:23 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libstdc++-9-dev amd64 9.2.1-24ubuntu1 [1711 kB] Get:24 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libgcc-9-dev amd64 9.2.1-24ubuntu1 [2364 kB] Get:25 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 gcc-9 amd64 9.2.1-24ubuntu1 [10.4 MB] Get:26 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 cpp-9 amd64 9.2.1-24ubuntu1 [9729 kB] Get:27 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libstdc++6 amd64 9.2.1-24ubuntu1 [512 kB] Get:28 http://ftpmaster.internal/ubuntu focal/main amd64 libc6 amd64 2.30-0ubuntu3 [2725 kB] Get:29 http://ftpmaster.internal/ubuntu focal/main amd64 base-files amd64 11ubuntu2 [60.1 kB] Get:30 http://ftpmaster.internal/ubuntu focal/main amd64 debianutils amd64 4.9.1 [85.8 kB] Get:31 http://ftpmaster.internal/ubuntu focal/main amd64 bash amd64 5.0-5ubuntu1 [639 kB] Get:32 http://ftpmaster.internal/ubuntu focal/main amd64 bsdutils amd64 1:2.34-0.1ubuntu5 [63.6 kB] Get:33 http://ftpmaster.internal/ubuntu focal/main amd64 gzip amd64 1.10-0ubuntu4 [95.3 kB] Get:34 http://ftpmaster.internal/ubuntu focal/main amd64 hostname amd64 3.23 [11.4 kB] Get:35 http://ftpmaster.internal/ubuntu focal/main amd64 ncurses-bin amd64 6.1+20191019-1ubuntu1 [172 kB] Get:36 http://ftpmaster.internal/ubuntu focal/main amd64 perl-modules-5.30 all 5.30.0-9 [2739 kB] Get:37 http://ftpmaster.internal/ubuntu focal/main amd64 libperl5.30 amd64 5.30.0-9 [3950 kB] Get:38 http://ftpmaster.internal/ubuntu focal/main amd64 perl amd64 5.30.0-9 [224 kB] Get:39 http://ftpmaster.internal/ubuntu focal/main amd64 perl-base amd64 5.30.0-9 [1511 kB] Get:40 http://ftpmaster.internal/ubuntu focal/main amd64 bzip2 amd64 1.0.8-2 [34.1 kB] Get:41 http://ftpmaster.internal/ubuntu focal/main amd64 libbz2-1.0 amd64 1.0.8-2 [32.3 kB] Get:42 http://ftpmaster.internal/ubuntu focal/main amd64 libblkid1 amd64 2.34-0.1ubuntu5 [137 kB] Get:43 http://ftpmaster.internal/ubuntu focal/main amd64 libuuid1 amd64 2.34-0.1ubuntu5 [20.5 kB] Get:44 http://ftpmaster.internal/ubuntu focal/main amd64 libfdisk1 amd64 2.34-0.1ubuntu5 [175 kB] Get:45 http://ftpmaster.internal/ubuntu focal/main amd64 libpcre2-8-0 amd64 10.34-7 [197 kB] Get:46 http://ftpmaster.internal/ubuntu focal/main amd64 libselinux1 amd64 3.0-1 [68.7 kB] Get:47 http://ftpmaster.internal/ubuntu focal/main amd64 libmount1 amd64 2.34-0.1ubuntu5 [149 kB] Get:48 http://ftpmaster.internal/ubuntu focal/main amd64 libncurses6 amd64 6.1+20191019-1ubuntu1 [101 kB] Get:49 http://ftpmaster.internal/ubuntu focal/main amd64 libtinfo6 amd64 6.1+20191019-1ubuntu1 [85.9 kB] Get:50 http://ftpmaster.internal/ubuntu focal/main amd64 libncursesw6 amd64 6.1+20191019-1ubuntu1 [132 kB] Get:51 http://ftpmaster.internal/ubuntu focal/main amd64 libsmartcols1 amd64 2.34-0.1ubuntu5 [101 kB] Get:52 http://ftpmaster.internal/ubuntu focal/main amd64 fdisk amd64 2.34-0.1ubuntu5 [120 kB] Get:53 http://ftpmaster.internal/ubuntu focal/main amd64 util-linux amd64 2.34-0.1ubuntu5 [1021 kB] Get:54 http://ftpmaster.internal/ubuntu focal/main amd64 libdebconfclient0 amd64 0.250ubuntu2 [6336 B] Get:55 http://ftpmaster.internal/ubuntu focal/main amd64 base-passwd amd64 3.5.47 [47.7 kB] Get:56 http://ftpmaster.internal/ubuntu focal/main amd64 libc-bin amd64 2.30-0ubuntu3 [625 kB] Get:57 http://ftpmaster.internal/ubuntu focal/main amd64 ncurses-base all 6.1+20191019-1ubuntu1 [17.9 kB] Get:58 http://ftpmaster.internal/ubuntu focal/main amd64 lsb-base all 11.1.0ubuntu2 [12.1 kB] Get:59 http://ftpmaster.internal/ubuntu focal/main amd64 sysvinit-utils amd64 2.96-1ubuntu1 [20.8 kB] Get:60 http://ftpmaster.internal/ubuntu focal/main amd64 libgcrypt20 amd64 1.8.5-3ubuntu1 [419 kB] Get:61 http://ftpmaster.internal/ubuntu focal/main amd64 liblz4-1 amd64 1.9.2-2 [55.9 kB] Get:62 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 systemd-sysv amd64 244-3ubuntu5 [9364 B] Get:63 http://ftpmaster.internal/ubuntu focal/main amd64 libacl1 amd64 2.2.53-5ubuntu1 [18.7 kB] Get:64 http://ftpmaster.internal/ubuntu focal/main amd64 libapparmor1 amd64 2.13.3-7ubuntu1 [34.3 kB] Get:65 http://ftpmaster.internal/ubuntu focal/main amd64 libaudit-common all 1:2.8.5-2ubuntu5 [4076 B] Get:66 http://ftpmaster.internal/ubuntu focal/main amd64 libcap-ng0 amd64 0.7.9-2.1 [11.1 kB] Get:67 http://ftpmaster.internal/ubuntu focal/main amd64 libaudit1 amd64 1:2.8.5-2ubuntu5 [39.1 kB] Get:68 http://ftpmaster.internal/ubuntu focal/main amd64 libcap2 amd64 1:2.27-1 [14.1 kB] Get:69 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libudev1 amd64 244-3ubuntu5 [76.8 kB] Get:70 http://ftpmaster.internal/ubuntu focal/main amd64 libdevmapper1.02.1 amd64 2:1.02.155-2ubuntu7 [127 kB] Get:71 http://ftpmaster.internal/ubuntu focal/main amd64 libjson-c4 amd64 0.13.1+dfsg-6 [29.2 kB] Get:72 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libssl1.1 amd64 1.1.1d-2ubuntu3 [1316 kB] Get:73 http://ftpmaster.internal/ubuntu focal/main amd64 libcryptsetup12 amd64 2:2.2.2-1ubuntu1 [182 kB] Get:74 http://ftpmaster.internal/ubuntu focal/main amd64 libnettle7 amd64 3.5.1+really3.5.1-2 [114 kB] Get:75 http://ftpmaster.internal/ubuntu focal/main amd64 libhogweed5 amd64 3.5.1+really3.5.1-2 [138 kB] Get:76 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libffi7 amd64 3.3-3 [19.6 kB] Get:77 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libp11-kit0 amd64 0.23.18.1-2build1 [188 kB] Get:78 http://ftpmaster.internal/ubuntu focal/main amd64 libtasn1-6 amd64 4.15.0-2 [37.7 kB] Get:79 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http://ftpmaster.internal/ubuntu focal/main amd64 apt amd64 1.9.7 [1280 kB] Get:90 http://ftpmaster.internal/ubuntu focal/main amd64 libpam-modules-bin amd64 1.3.1-5ubuntu4 [37.7 kB] Get:91 http://ftpmaster.internal/ubuntu focal/main amd64 libpam-modules amd64 1.3.1-5ubuntu4 [250 kB] Get:92 http://ftpmaster.internal/ubuntu focal/main amd64 libattr1 amd64 1:2.4.48-5 [12.7 kB] Get:93 http://ftpmaster.internal/ubuntu focal/main amd64 libpam-runtime all 1.3.1-5ubuntu4 [37.3 kB] Get:94 http://ftpmaster.internal/ubuntu focal/main amd64 libsepol1 amd64 3.0-1 [252 kB] Get:95 http://ftpmaster.internal/ubuntu focal/main amd64 libsemanage-common all 3.0-1 [9880 B] Get:96 http://ftpmaster.internal/ubuntu focal/main amd64 libsemanage1 amd64 3.0-1 [85.3 kB] Get:97 http://ftpmaster.internal/ubuntu focal/main amd64 sensible-utils all 0.0.12+nmu1 [15.0 kB] Get:98 http://ftpmaster.internal/ubuntu focal/main amd64 libsqlite3-0 amd64 3.30.1-1ubuntu1 [540 kB] Get:99 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 openssl amd64 1.1.1d-2ubuntu3 [617 kB] Get:100 http://ftpmaster.internal/ubuntu focal/main amd64 gpg amd64 2.2.17-3ubuntu1 [479 kB] Get:101 http://ftpmaster.internal/ubuntu focal/main amd64 gpgconf amd64 2.2.17-3ubuntu1 [124 kB] Get:102 http://ftpmaster.internal/ubuntu focal/main amd64 gpg-agent amd64 2.2.17-3ubuntu1 [232 kB] Get:103 http://ftpmaster.internal/ubuntu focal/main amd64 liblockfile-bin amd64 1.16-1.1 [11.7 kB] Get:104 http://ftpmaster.internal/ubuntu focal/main amd64 liblockfile1 amd64 1.16-1.1 [6680 B] debconf: delaying package configuration, since apt-utils is not installed Fetched 74.2 MB in 2s (44.0 MB/s) (Reading database ... 12741 files and directories currently installed.) 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Setting up binutils (2.33.50.20200114-0ubuntu1) ... Setting up gcc-9 (9.2.1-24ubuntu1) ... Setting up systemd-sysv (244-3ubuntu5) ... Setting up g++-9 (9.2.1-24ubuntu1) ... Processing triggers for libc-bin (2.30-0ubuntu3) ... RUN: /usr/share/launchpad-buildd/bin/sbuild-package PACKAGEBUILD-18593787 amd64 focal-proposed -c chroot:build-PACKAGEBUILD-18593787 --arch=amd64 --dist=focal-proposed --nolog -A gromacs_2020-2.dsc Initiating build PACKAGEBUILD-18593787 with 4 jobs across 4 processor cores. Kernel reported to sbuild: 4.4.0-171-generic #200-Ubuntu SMP Tue Dec 3 11:04:55 UTC 2019 x86_64 sbuild (Debian sbuild) 0.67.0 (26 Dec 2015) on lcy01-amd64-011.buildd +==============================================================================+ | gromacs 2020-2 (amd64) 21 Jan 2020 11:13 | +==============================================================================+ Package: gromacs Version: 2020-2 Source Version: 2020-2 Distribution: focal-proposed Machine Architecture: amd64 Host Architecture: amd64 Build Architecture: amd64 I: NOTICE: Log filtering will replace 'build/gromacs-_kFBjQ/gromacs-2020' with '<>' I: NOTICE: Log filtering will replace 'build/gromacs-_kFBjQ' with '<>' I: NOTICE: Log filtering will replace 'home/buildd/build-PACKAGEBUILD-18593787/chroot-autobuild' with '<>' +------------------------------------------------------------------------------+ | Fetch source files | +------------------------------------------------------------------------------+ Local sources ------------- gromacs_2020-2.dsc exists in .; copying to chroot Check architectures ------------------- Check dependencies ------------------ Merged Build-Depends: build-essential, fakeroot Filtered Build-Depends: build-essential, fakeroot dpkg-deb: building package 'sbuild-build-depends-core-dummy' in '/<>/resolver-wt_PKu/apt_archive/sbuild-build-depends-core-dummy.deb'. Ign:1 copy:/<>/resolver-wt_PKu/apt_archive ./ InRelease Get:2 copy:/<>/resolver-wt_PKu/apt_archive ./ Release [2119 B] Ign:3 copy:/<>/resolver-wt_PKu/apt_archive ./ Release.gpg Get:4 copy:/<>/resolver-wt_PKu/apt_archive ./ Sources [214 B] Get:5 copy:/<>/resolver-wt_PKu/apt_archive ./ Packages [525 B] Fetched 2858 B in 0s (194 kB/s) Reading package lists... Reading package lists... +------------------------------------------------------------------------------+ | Install core build dependencies (apt-based resolver) | +------------------------------------------------------------------------------+ Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following packages were automatically installed and are no longer required: libffi6 libhogweed4 libisl21 libnettle6 libperl5.28 perl-modules-5.28 Use 'apt autoremove' to remove them. The following NEW packages will be installed: sbuild-build-depends-core-dummy 0 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. Need to get 852 B of archives. After this operation, 0 B of additional disk space will be used. Get:1 copy:/<>/resolver-wt_PKu/apt_archive ./ sbuild-build-depends-core-dummy 0.invalid.0 [852 B] debconf: delaying package configuration, since apt-utils is not installed Fetched 852 B in 0s (0 B/s) Selecting previously unselected package sbuild-build-depends-core-dummy. (Reading database ... 14805 files and directories currently installed.) Preparing to unpack .../sbuild-build-depends-core-dummy_0.invalid.0_amd64.deb ... Unpacking sbuild-build-depends-core-dummy (0.invalid.0) ... Setting up sbuild-build-depends-core-dummy (0.invalid.0) ... Merged Build-Depends: chrpath, cmake, debhelper (>= 12), libblas-dev, libboost-dev, libfftw3-dev, liblapack-dev, libmpich-dev (>= 3.0.4-6), libopenmpi-dev (>= 1.10.2-7), libx11-dev, lsb-release, mpich, openmpi-bin, zlib1g-dev, doxygen, ghostscript, graphviz, imagemagick, mscgen, python3-sphinx, rdfind, symlinks, texlive-fonts-recommended, texlive-latex-base, texlive-latex-extra Filtered Build-Depends: chrpath, cmake, debhelper (>= 12), libblas-dev, libboost-dev, libfftw3-dev, liblapack-dev, libmpich-dev (>= 3.0.4-6), libopenmpi-dev (>= 1.10.2-7), libx11-dev, lsb-release, mpich, openmpi-bin, zlib1g-dev, doxygen, ghostscript, graphviz, imagemagick, mscgen, python3-sphinx, rdfind, symlinks, texlive-fonts-recommended, texlive-latex-base, texlive-latex-extra dpkg-deb: building package 'sbuild-build-depends-gromacs-dummy' in '/<>/resolver-42GcdR/apt_archive/sbuild-build-depends-gromacs-dummy.deb'. Ign:1 copy:/<>/resolver-42GcdR/apt_archive ./ InRelease Get:2 copy:/<>/resolver-42GcdR/apt_archive ./ Release [2119 B] Ign:3 copy:/<>/resolver-42GcdR/apt_archive ./ Release.gpg Get:4 copy:/<>/resolver-42GcdR/apt_archive ./ Sources [397 B] Get:5 copy:/<>/resolver-42GcdR/apt_archive ./ Packages [710 B] Fetched 3226 B in 0s (272 kB/s) Reading package lists... Reading package lists... +------------------------------------------------------------------------------+ | Install gromacs build dependencies (apt-based resolver) | +------------------------------------------------------------------------------+ Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following packages were automatically installed and are no longer required: libffi6 libhogweed4 libisl21 libnettle6 libperl5.28 perl-modules-5.28 Use 'apt autoremove' to remove them. The following additional packages will be installed: autoconf automake autopoint autotools-dev bsdmainutils chrpath cmake cmake-data debhelper dh-autoreconf dh-strip-nondeterminism distro-info-data docutils-common doxygen dwz file fontconfig fontconfig-config fonts-dejavu-core fonts-lmodern gettext gettext-base gfortran gfortran-9 ghostscript graphviz groff-base hicolor-icon-theme hwloc-nox ibverbs-providers imagemagick imagemagick-6-common imagemagick-6.q16 intltool-debian libann0 libarchive-zip-perl libarchive13 libasn1-8-heimdal libavahi-client3 libavahi-common-data libavahi-common3 libblas-dev libblas3 libboost-dev libboost1.67-dev libbrotli1 libbsd0 libcairo2 libcdt5 libcgraph6 libclang1-9 libcroco3 libcups2 libcurl4 libdatrie1 libdbus-1-3 libdebhelper-perl libedit2 libelf1 libevent-2.1-7 libevent-core-2.1-7 libevent-dev libevent-extra-2.1-7 libevent-openssl-2.1-7 libevent-pthreads-2.1-7 libexpat1 libfabric1 libfftw3-bin libfftw3-dev libfftw3-double3 libfftw3-long3 libfftw3-quad3 libfftw3-single3 libfile-stripnondeterminism-perl libfontconfig1 libfreetype6 libfribidi0 libgd3 libgfortran-9-dev libgfortran5 libglib2.0-0 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libgssapi3-heimdal libgts-0.7-5 libgvc6 libgvpr2 libharfbuzz-icu0 libharfbuzz0b libhcrypto4-heimdal libheimbase1-heimdal libheimntlm0-heimdal libhwloc-dev libhwloc-plugins libhwloc15 libhx509-5-heimdal libibverbs-dev libibverbs1 libice6 libicu63 libidn11 libijs-0.35 libjbig0 libjbig2dec0 libjpeg-turbo8 libjpeg8 libjs-jquery libjs-sphinxdoc libjs-underscore libjsoncpp1 libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-26-heimdal libkrb5-3 libkrb5support0 liblab-gamut1 liblapack-dev liblapack3 liblcms2-2 libldap-2.4-2 libldap-common libllvm9 liblqr-1-0 libltdl-dev libltdl7 libmagic-mgc libmagic1 libmagickcore-6.q16-6 libmagickwand-6.q16-6 libmpdec2 libmpich-dev libmpich12 libnghttp2-14 libnl-3-200 libnl-3-dev libnl-route-3-200 libnl-route-3-dev libnuma-dev libnuma1 libopenmpi-dev libopenmpi3 libpango-1.0-0 libpangocairo-1.0-0 libpangoft2-1.0-0 libpaper-utils libpaper1 libpathplan4 libpciaccess0 libpipeline1 libpixman-1-0 libpmix2 libpsl5 libpsm-infinipath1 libpsm2-2 libptexenc1 libpthread-stubs0-dev libpython2-stdlib libpython2.7-minimal libpython2.7-stdlib libpython3-stdlib libpython3.7-minimal libpython3.7-stdlib librdmacm1 librhash0 libroken18-heimdal librtmp1 libsasl2-2 libsasl2-modules-db libsigsegv2 libsm6 libssh-4 libsub-override-perl libsynctex2 libteckit0 libtexlua53 libtexluajit2 libthai-data libthai0 libtiff5 libtool libuchardet0 libuv1 libwebp6 libwebpmux3 libwind0-heimdal libx11-6 libx11-data libx11-dev libxapian30 libxau-dev libxau6 libxaw7 libxcb-render0 libxcb-shm0 libxcb1 libxcb1-dev libxdmcp-dev libxdmcp6 libxext6 libxi6 libxml2 libxmu6 libxnvctrl0 libxpm4 libxrender1 libxt6 libzzip-0-13 lsb-release m4 man-db mime-support mpich mscgen ocl-icd-libopencl1 openmpi-bin openmpi-common openssh-client po-debconf poppler-data preview-latex-style python-babel-localedata python2 python2-minimal python2.7 python2.7-minimal python3 python3-alabaster python3-babel python3-certifi python3-chardet python3-distutils python3-docutils python3-idna python3-imagesize python3-jinja2 python3-lib2to3 python3-markupsafe python3-minimal python3-packaging python3-pkg-resources python3-pygments python3-pyparsing python3-requests python3-roman python3-six python3-sphinx python3-tz python3-urllib3 python3.7 python3.7-minimal rdfind sgml-base sphinx-common symlinks t1utils tex-common texlive-base texlive-binaries texlive-fonts-recommended texlive-latex-base texlive-latex-extra texlive-latex-recommended texlive-pictures ucf x11-common x11proto-core-dev x11proto-dev xdg-utils xml-core xorg-sgml-doctools xtrans-dev zlib1g-dev Suggested packages: autoconf-archive gnu-standards autoconf-doc wamerican | wordlist whois vacation cmake-doc ninja-build dh-make doxygen-latex doxygen-doc doxygen-gui gettext-doc libasprintf-dev libgettextpo-dev gfortran-multilib gfortran-doc gfortran-9-multilib gfortran-9-doc libcoarrays-dev ghostscript-x gsfonts graphviz-doc groff imagemagick-doc autotrace cups-bsd | lpr | lprng curl enscript ffmpeg gimp gnuplot grads hp2xx html2ps libwmf-bin mplayer povray radiance sane-utils transfig ufraw-batch lrzip liblapack-doc libboost-doc libboost1.67-doc libboost-atomic1.67-dev libboost-chrono1.67-dev libboost-container1.67-dev libboost-context1.67-dev libboost-contract1.67-dev libboost-coroutine1.67-dev libboost-date-time1.67-dev libboost-exception1.67-dev libboost-fiber1.67-dev libboost-filesystem1.67-dev libboost-graph1.67-dev libboost-graph-parallel1.67-dev libboost-iostreams1.67-dev libboost-locale1.67-dev libboost-log1.67-dev libboost-math1.67-dev libboost-mpi1.67-dev libboost-mpi-python1.67-dev libboost-numpy1.67-dev libboost-program-options1.67-dev libboost-python1.67-dev libboost-random1.67-dev libboost-regex1.67-dev libboost-serialization1.67-dev libboost-signals1.67-dev libboost-stacktrace1.67-dev libboost-system1.67-dev libboost-test1.67-dev libboost-thread1.67-dev libboost-timer1.67-dev libboost-type-erasure1.67-dev libboost-wave1.67-dev libboost1.67-tools-dev libmpfrc++-dev libntl-dev cups-common libfftw3-doc libgd-tools krb5-doc krb5-user libhwloc-contrib-plugins liblcms2-utils libtool-doc libmagickcore-6.q16-6-extra openmpi-doc pciutils gcj-jdk libx11-doc xapian-tools libxcb-doc m4-doc apparmor less www-browser mpich-doc opencl-icd keychain libpam-ssh monkeysphere ssh-askpass libmail-box-perl poppler-utils fonts-japanese-mincho | fonts-ipafont-mincho fonts-japanese-gothic | fonts-ipafont-gothic fonts-arphic-ukai fonts-arphic-uming fonts-nanum python2-doc python-tk python2.7-doc binfmt-support python3-doc python3-tk python3-venv docutils-doc fonts-linuxlibertine | ttf-linux-libertine texlive-lang-french python-jinja2-doc python3-setuptools python-pygments-doc ttf-bitstream-vera python-pyparsing-doc python3-cryptography python3-openssl python3-socks dvipng latexmk libjs-mathjax python3-sphinx-rtd-theme python3-stemmer sphinx-doc texlive-plain-generic python3.7-venv python3.7-doc sgml-base-doc perl-tk xpdf | pdf-viewer xzdec texlive-fonts-recommended-doc texlive-latex-base-doc python-pygments icc-profiles libfile-which-perl libspreadsheet-parseexcel-perl texlive-latex-extra-doc texlive-latex-recommended-doc texlive-luatex texlive-pstricks dot2tex prerex ruby-tcltk | libtcltk-ruby texlive-pictures-doc vprerex Recommended packages: curl | wget | lynx gsfonts fonts-liberation libmagickcore-6.q16-6-extra netpbm dbus libarchive-cpio-perl libglib2.0-data shared-mime-info xdg-user-dirs fonts-droid-fallback libgts-bin javascript-common krb5-locales libcoarrays-openmpi-dev publicsuffix libsasl2-modules xauth libmail-sendmail-perl python3-pil lmodern dvisvgm tex-gyre tipa texlive-plain-generic ruby | ruby-interpreter tk libfile-mimeinfo-perl libnet-dbus-perl libx11-protocol-perl x11-utils x11-xserver-utils The following NEW packages will be installed: autoconf automake autopoint autotools-dev bsdmainutils chrpath cmake cmake-data debhelper dh-autoreconf dh-strip-nondeterminism distro-info-data docutils-common doxygen dwz file fontconfig fontconfig-config fonts-dejavu-core fonts-lmodern gettext gettext-base gfortran gfortran-9 ghostscript graphviz groff-base hicolor-icon-theme hwloc-nox ibverbs-providers imagemagick imagemagick-6-common imagemagick-6.q16 intltool-debian libann0 libarchive-zip-perl libarchive13 libasn1-8-heimdal libavahi-client3 libavahi-common-data libavahi-common3 libblas-dev libblas3 libboost-dev libboost1.67-dev libbrotli1 libbsd0 libcairo2 libcdt5 libcgraph6 libclang1-9 libcroco3 libcups2 libcurl4 libdatrie1 libdbus-1-3 libdebhelper-perl libedit2 libelf1 libevent-2.1-7 libevent-core-2.1-7 libevent-dev libevent-extra-2.1-7 libevent-openssl-2.1-7 libevent-pthreads-2.1-7 libexpat1 libfabric1 libfftw3-bin libfftw3-dev libfftw3-double3 libfftw3-long3 libfftw3-quad3 libfftw3-single3 libfile-stripnondeterminism-perl libfontconfig1 libfreetype6 libfribidi0 libgd3 libgfortran-9-dev libgfortran5 libglib2.0-0 libgraphite2-3 libgs9 libgs9-common libgssapi-krb5-2 libgssapi3-heimdal libgts-0.7-5 libgvc6 libgvpr2 libharfbuzz-icu0 libharfbuzz0b libhcrypto4-heimdal libheimbase1-heimdal libheimntlm0-heimdal libhwloc-dev libhwloc-plugins libhwloc15 libhx509-5-heimdal libibverbs-dev libibverbs1 libice6 libicu63 libidn11 libijs-0.35 libjbig0 libjbig2dec0 libjpeg-turbo8 libjpeg8 libjs-jquery libjs-sphinxdoc libjs-underscore libjsoncpp1 libk5crypto3 libkeyutils1 libkpathsea6 libkrb5-26-heimdal libkrb5-3 libkrb5support0 liblab-gamut1 liblapack-dev liblapack3 liblcms2-2 libldap-2.4-2 libldap-common libllvm9 liblqr-1-0 libltdl-dev libltdl7 libmagic-mgc libmagic1 libmagickcore-6.q16-6 libmagickwand-6.q16-6 libmpdec2 libmpich-dev libmpich12 libnghttp2-14 libnl-3-200 libnl-3-dev libnl-route-3-200 libnl-route-3-dev libnuma-dev libnuma1 libopenmpi-dev libopenmpi3 libpango-1.0-0 libpangocairo-1.0-0 libpangoft2-1.0-0 libpaper-utils libpaper1 libpathplan4 libpciaccess0 libpipeline1 libpixman-1-0 libpmix2 libpsl5 libpsm-infinipath1 libpsm2-2 libptexenc1 libpthread-stubs0-dev libpython2-stdlib libpython2.7-minimal libpython2.7-stdlib libpython3-stdlib libpython3.7-minimal libpython3.7-stdlib librdmacm1 librhash0 libroken18-heimdal librtmp1 libsasl2-2 libsasl2-modules-db libsigsegv2 libsm6 libssh-4 libsub-override-perl libsynctex2 libteckit0 libtexlua53 libtexluajit2 libthai-data libthai0 libtiff5 libtool libuchardet0 libuv1 libwebp6 libwebpmux3 libwind0-heimdal libx11-6 libx11-data libx11-dev libxapian30 libxau-dev libxau6 libxaw7 libxcb-render0 libxcb-shm0 libxcb1 libxcb1-dev libxdmcp-dev libxdmcp6 libxext6 libxi6 libxml2 libxmu6 libxnvctrl0 libxpm4 libxrender1 libxt6 libzzip-0-13 lsb-release m4 man-db mime-support mpich mscgen ocl-icd-libopencl1 openmpi-bin openmpi-common openssh-client po-debconf poppler-data preview-latex-style python-babel-localedata python2 python2-minimal python2.7 python2.7-minimal python3 python3-alabaster python3-babel python3-certifi python3-chardet python3-distutils python3-docutils python3-idna python3-imagesize python3-jinja2 python3-lib2to3 python3-markupsafe python3-minimal python3-packaging python3-pkg-resources python3-pygments python3-pyparsing python3-requests python3-roman python3-six python3-sphinx python3-tz python3-urllib3 python3.7 python3.7-minimal rdfind sbuild-build-depends-gromacs-dummy sgml-base sphinx-common symlinks t1utils tex-common texlive-base texlive-binaries texlive-fonts-recommended texlive-latex-base texlive-latex-extra texlive-latex-recommended texlive-pictures ucf x11-common x11proto-core-dev x11proto-dev xdg-utils xml-core xorg-sgml-doctools xtrans-dev zlib1g-dev 0 upgraded, 276 newly installed, 0 to remove and 0 not upgraded. Need to get 209 MB of archives. After this operation, 962 MB of additional disk space will be used. Get:1 copy:/<>/resolver-42GcdR/apt_archive ./ sbuild-build-depends-gromacs-dummy 0.invalid.0 [1044 B] Get:2 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libpython3.7-minimal amd64 3.7.6-1ubuntu2 [550 kB] Get:3 http://ftpmaster.internal/ubuntu focal/main amd64 libexpat1 amd64 2.2.9-1 [73.3 kB] Get:4 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 python3.7-minimal amd64 3.7.6-1ubuntu2 [1766 kB] Get:5 http://ftpmaster.internal/ubuntu focal/main amd64 python3-minimal amd64 3.7.5-1ubuntu1 [23.3 kB] Get:6 http://ftpmaster.internal/ubuntu focal/main amd64 mime-support all 3.64ubuntu1 [30.6 kB] Get:7 http://ftpmaster.internal/ubuntu focal/main amd64 libmpdec2 amd64 2.4.2-2 [84.1 kB] Get:8 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libpython3.7-stdlib amd64 3.7.6-1ubuntu2 [1735 kB] Get:9 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 python3.7 amd64 3.7.6-1ubuntu2 [304 kB] Get:10 http://ftpmaster.internal/ubuntu focal/main amd64 libpython3-stdlib amd64 3.7.5-1ubuntu1 [6844 B] Get:11 http://ftpmaster.internal/ubuntu focal/main amd64 python3 amd64 3.7.5-1ubuntu1 [47.2 kB] Get:12 http://ftpmaster.internal/ubuntu focal/main amd64 libbsd0 amd64 0.10.0-1 [45.4 kB] Get:13 http://ftpmaster.internal/ubuntu focal/main amd64 bsdmainutils amd64 11.1.2ubuntu2 [181 kB] Get:14 http://ftpmaster.internal/ubuntu focal/main amd64 libuchardet0 amd64 0.0.6-3 [64.9 kB] Get:15 http://ftpmaster.internal/ubuntu focal/main amd64 groff-base amd64 1.22.4-4 [865 kB] Get:16 http://ftpmaster.internal/ubuntu focal/main amd64 libpipeline1 amd64 1.5.2-2 [27.8 kB] Get:17 http://ftpmaster.internal/ubuntu focal/main amd64 man-db amd64 2.9.0-2 [1114 kB] Get:18 http://ftpmaster.internal/ubuntu focal/main amd64 libfftw3-double3 amd64 3.3.8-2ubuntu1 [728 kB] Get:19 http://ftpmaster.internal/ubuntu focal/main amd64 libfreetype6 amd64 2.10.1-2 [341 kB] Get:20 http://ftpmaster.internal/ubuntu focal/main amd64 ucf all 3.0038+nmu1 [51.6 kB] Get:21 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focal-proposed/main amd64 libxml2 amd64 2.9.4+dfsg1-8ubuntu3 [648 kB] Get:42 http://ftpmaster.internal/ubuntu focal/universe amd64 imagemagick-6-common all 8:6.9.10.23+dfsg-2.1ubuntu10 [60.9 kB] Get:43 http://ftpmaster.internal/ubuntu focal/universe amd64 libmagickcore-6.q16-6 amd64 8:6.9.10.23+dfsg-2.1ubuntu10 [1645 kB] Get:44 http://ftpmaster.internal/ubuntu focal/universe amd64 libmagickwand-6.q16-6 amd64 8:6.9.10.23+dfsg-2.1ubuntu10 [304 kB] Get:45 http://ftpmaster.internal/ubuntu focal/main amd64 poppler-data all 0.4.9-2 [1475 kB] Get:46 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 libpython2.7-minimal amd64 2.7.17-1ubuntu4 [335 kB] Get:47 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 python2.7-minimal amd64 2.7.17-1ubuntu4 [1311 kB] Get:48 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 python2-minimal amd64 2.7.17-2ubuntu2 [27.5 kB] Get:49 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 libpython2.7-stdlib amd64 2.7.17-1ubuntu4 [1880 kB] Get:50 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 python2.7 amd64 2.7.17-1ubuntu4 [248 kB] Get:51 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 libpython2-stdlib amd64 2.7.17-2ubuntu2 [7144 B] Get:52 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 python2 amd64 2.7.17-2ubuntu2 [26.5 kB] Get:53 http://ftpmaster.internal/ubuntu focal/main amd64 sgml-base all 1.29.1 [12.4 kB] Get:54 http://ftpmaster.internal/ubuntu focal/universe amd64 tex-common all 6.13 [32.7 kB] Get:55 http://ftpmaster.internal/ubuntu focal/main amd64 distro-info-data all 0.40ubuntu3 [4616 B] Get:56 http://ftpmaster.internal/ubuntu focal/main amd64 libmagic-mgc amd64 1:5.37-6ubuntu1 [209 kB] Get:57 http://ftpmaster.internal/ubuntu focal/main amd64 libmagic1 amd64 1:5.37-6ubuntu1 [75.4 kB] Get:58 http://ftpmaster.internal/ubuntu focal/main amd64 file amd64 1:5.37-6ubuntu1 [23.2 kB] Get:59 http://ftpmaster.internal/ubuntu focal/main amd64 libdbus-1-3 amd64 1.12.16-2ubuntu2 [179 kB] Get:60 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libelf1 amd64 0.176-1.1build1 [44.0 kB] Get:61 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libfribidi0 amd64 1.0.8-2 [23.8 kB] Get:62 http://ftpmaster.internal/ubuntu focal/main amd64 lsb-release all 11.1.0ubuntu2 [10.6 kB] Get:63 http://ftpmaster.internal/ubuntu focal/main amd64 python3-pkg-resources all 44.0.0-1 [100 kB] Get:64 http://ftpmaster.internal/ubuntu focal/main amd64 python3-six all 1.13.0-1build1 [12.0 kB] Get:65 http://ftpmaster.internal/ubuntu focal/main amd64 gettext-base amd64 0.19.8.1-10 [50.2 kB] Get:66 http://ftpmaster.internal/ubuntu focal/main amd64 libedit2 amd64 3.1-20191231-1 [87.0 kB] Get:67 http://ftpmaster.internal/ubuntu focal/main amd64 libevent-2.1-7 amd64 2.1.11-stable-1 [138 kB] Get:68 http://ftpmaster.internal/ubuntu focal/main amd64 libkrb5support0 amd64 1.17-6ubuntu3 [31.0 kB] Get:69 http://ftpmaster.internal/ubuntu focal/main amd64 libk5crypto3 amd64 1.17-6ubuntu3 [80.2 kB] Get:70 http://ftpmaster.internal/ubuntu focal/main amd64 libkeyutils1 amd64 1.6-6ubuntu1 [10.2 kB] Get:71 http://ftpmaster.internal/ubuntu focal/main amd64 libkrb5-3 amd64 1.17-6ubuntu3 [329 kB] Get:72 http://ftpmaster.internal/ubuntu focal/main amd64 libgssapi-krb5-2 amd64 1.17-6ubuntu3 [121 kB] Get:73 http://ftpmaster.internal/ubuntu focal/main amd64 libnuma1 amd64 2.0.12-1 [20.8 kB] Get:74 http://ftpmaster.internal/ubuntu focal/main amd64 libpsl5 amd64 0.20.2-2 [50.0 kB] Get:75 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 openssh-client amd64 1:8.1p1-5 [622 kB] Get:76 http://ftpmaster.internal/ubuntu focal/main amd64 libsigsegv2 amd64 2.12-2 [13.9 kB] Get:77 http://ftpmaster.internal/ubuntu focal/main amd64 m4 amd64 1.4.18-4 [199 kB] Get:78 http://ftpmaster.internal/ubuntu focal/main amd64 autoconf all 2.69-11ubuntu1 [321 kB] Get:79 http://ftpmaster.internal/ubuntu focal/main amd64 autotools-dev all 20180224.1 [39.6 kB] Get:80 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 automake all 1:1.16.1-4ubuntu4 [522 kB] Get:81 http://ftpmaster.internal/ubuntu focal/main amd64 autopoint all 0.19.8.1-10 [412 kB] Get:82 http://ftpmaster.internal/ubuntu focal/universe amd64 chrpath amd64 0.16-2 [13.2 kB] Get:83 http://ftpmaster.internal/ubuntu focal/main amd64 cmake-data all 3.15.4-1ubuntu3 [1562 kB] Get:84 http://ftpmaster.internal/ubuntu focal/main amd64 libarchive13 amd64 3.4.0-1build1 [327 kB] Get:85 http://ftpmaster.internal/ubuntu focal/main amd64 libbrotli1 amd64 1.0.7-6 [267 kB] Get:86 http://ftpmaster.internal/ubuntu focal/main amd64 libroken18-heimdal amd64 7.7.0+dfsg-1 [41.9 kB] Get:87 http://ftpmaster.internal/ubuntu focal/main amd64 libasn1-8-heimdal amd64 7.7.0+dfsg-1 [181 kB] Get:88 http://ftpmaster.internal/ubuntu focal/main amd64 libheimbase1-heimdal amd64 7.7.0+dfsg-1 [29.7 kB] Get:89 http://ftpmaster.internal/ubuntu focal/main amd64 libhcrypto4-heimdal amd64 7.7.0+dfsg-1 [87.8 kB] Get:90 http://ftpmaster.internal/ubuntu focal/main amd64 libwind0-heimdal amd64 7.7.0+dfsg-1 [47.9 kB] Get:91 http://ftpmaster.internal/ubuntu focal/main amd64 libhx509-5-heimdal amd64 7.7.0+dfsg-1 [107 kB] Get:92 http://ftpmaster.internal/ubuntu focal/main amd64 libkrb5-26-heimdal amd64 7.7.0+dfsg-1 [207 kB] Get:93 http://ftpmaster.internal/ubuntu focal/main amd64 libheimntlm0-heimdal amd64 7.7.0+dfsg-1 [15.1 kB] Get:94 http://ftpmaster.internal/ubuntu focal/main amd64 libgssapi3-heimdal amd64 7.7.0+dfsg-1 [96.6 kB] Get:95 http://ftpmaster.internal/ubuntu focal/main amd64 libsasl2-modules-db amd64 2.1.27+dfsg-2 [14.9 kB] Get:96 http://ftpmaster.internal/ubuntu focal/main amd64 libsasl2-2 amd64 2.1.27+dfsg-2 [49.3 kB] Get:97 http://ftpmaster.internal/ubuntu focal/main amd64 libldap-common all 2.4.48+dfsg-1ubuntu4 [16.9 kB] Get:98 http://ftpmaster.internal/ubuntu focal/main amd64 libldap-2.4-2 amd64 2.4.48+dfsg-1ubuntu4 [155 kB] Get:99 http://ftpmaster.internal/ubuntu focal/main amd64 libnghttp2-14 amd64 1.40.0-1 [78.1 kB] Get:100 http://ftpmaster.internal/ubuntu focal/main amd64 librtmp1 amd64 2.4+20151223.gitfa8646d.1-2build1 [54.9 kB] Get:101 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libssh-4 amd64 0.9.3-2ubuntu1 [170 kB] Get:102 http://ftpmaster.internal/ubuntu focal/main amd64 libcurl4 amd64 7.66.0-1ubuntu1 [232 kB] Get:103 http://ftpmaster.internal/ubuntu focal/main amd64 libjsoncpp1 amd64 1.7.4-3 [73.6 kB] Get:104 http://ftpmaster.internal/ubuntu focal/main amd64 librhash0 amd64 1.3.9-1 [113 kB] Get:105 http://ftpmaster.internal/ubuntu focal/main amd64 libuv1 amd64 1.33.1-2 [80.1 kB] Get:106 http://ftpmaster.internal/ubuntu focal/main amd64 cmake amd64 3.15.4-1ubuntu3 [3558 kB] Get:107 http://ftpmaster.internal/ubuntu focal/main amd64 libtool all 2.4.6-11 [194 kB] Get:108 http://ftpmaster.internal/ubuntu focal/main amd64 dh-autoreconf all 19 [16.1 kB] Get:109 http://ftpmaster.internal/ubuntu focal/main amd64 libdebhelper-perl all 12.7.3ubuntu1 [52.1 kB] Get:110 http://ftpmaster.internal/ubuntu focal/main amd64 libarchive-zip-perl all 1.67-1 [90.4 kB] Get:111 http://ftpmaster.internal/ubuntu focal/main amd64 libsub-override-perl all 0.09-2 [9532 B] Get:112 http://ftpmaster.internal/ubuntu focal/main amd64 libfile-stripnondeterminism-perl all 1.6.3-1 [16.0 kB] Get:113 http://ftpmaster.internal/ubuntu focal/main amd64 dh-strip-nondeterminism all 1.6.3-1 [5224 B] Get:114 http://ftpmaster.internal/ubuntu focal/main amd64 dwz amd64 0.13-5 [151 kB] Get:115 http://ftpmaster.internal/ubuntu focal/main amd64 libcroco3 amd64 0.6.13-1 [82.5 kB] Get:116 http://ftpmaster.internal/ubuntu focal/main amd64 gettext amd64 0.19.8.1-10 [897 kB] Get:117 http://ftpmaster.internal/ubuntu focal/main amd64 intltool-debian all 0.35.0+20060710.5 [24.9 kB] Get:118 http://ftpmaster.internal/ubuntu focal/main amd64 po-debconf all 1.0.21 [233 kB] Get:119 http://ftpmaster.internal/ubuntu focal/main amd64 debhelper all 12.7.3ubuntu1 [896 kB] Get:120 http://ftpmaster.internal/ubuntu focal/main amd64 xml-core all 0.18+nmu1 [21.6 kB] Get:121 http://ftpmaster.internal/ubuntu focal/main amd64 docutils-common all 0.16+dfsg-1 [116 kB] Get:122 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libllvm9 amd64 1:9.0.1-6build2 [14.8 MB] Get:123 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 libclang1-9 amd64 1:9.0.1-6build2 [6689 kB] Get:124 http://ftpmaster.internal/ubuntu focal/universe amd64 libxapian30 amd64 1.4.12-1 [660 kB] Get:125 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 doxygen amd64 1.8.16-2 [9214 kB] Get:126 http://ftpmaster.internal/ubuntu focal/main amd64 fontconfig amd64 2.13.1-2ubuntu2 [171 kB] Get:127 http://ftpmaster.internal/ubuntu focal/universe amd64 fonts-lmodern all 2.004.5-6 [4532 kB] Get:128 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libgfortran5 amd64 9.2.1-24ubuntu1 [642 kB] Get:129 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libgfortran-9-dev amd64 9.2.1-24ubuntu1 [685 kB] Get:130 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 gfortran-9 amd64 9.2.1-24ubuntu1 [10.4 MB] Get:131 http://ftpmaster.internal/ubuntu focal/main amd64 gfortran amd64 4:9.2.1-3.1ubuntu1 [1376 B] Get:132 http://ftpmaster.internal/ubuntu focal/main amd64 libavahi-common-data amd64 0.7-4ubuntu6 [21.3 kB] Get:133 http://ftpmaster.internal/ubuntu focal/main amd64 libavahi-common3 amd64 0.7-4ubuntu6 [21.7 kB] Get:134 http://ftpmaster.internal/ubuntu focal/main amd64 libavahi-client3 amd64 0.7-4ubuntu6 [25.5 kB] Get:135 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libcups2 amd64 2.3.1-1ubuntu1 [233 kB] Get:136 http://ftpmaster.internal/ubuntu focal/main amd64 libidn11 amd64 1.33-2.2ubuntu2 [46.2 kB] Get:137 http://ftpmaster.internal/ubuntu focal/main amd64 libijs-0.35 amd64 0.35-15 [15.7 kB] Get:138 http://ftpmaster.internal/ubuntu focal/main amd64 libjbig2dec0 amd64 0.17-1 [58.8 kB] Get:139 http://ftpmaster.internal/ubuntu focal/main amd64 libpaper1 amd64 1.1.28 [13.0 kB] Get:140 http://ftpmaster.internal/ubuntu focal/main amd64 libgs9-common all 9.27~dfsg+0-0ubuntu4 [5093 kB] Get:141 http://ftpmaster.internal/ubuntu focal/main amd64 libgs9 amd64 9.27~dfsg+0-0ubuntu4 [2390 kB] Get:142 http://ftpmaster.internal/ubuntu focal/main amd64 ghostscript amd64 9.27~dfsg+0-0ubuntu4 [51.6 kB] Get:143 http://ftpmaster.internal/ubuntu focal/universe amd64 libann0 amd64 1.1.2+doc-7 [25.3 kB] Get:144 http://ftpmaster.internal/ubuntu focal/universe amd64 libcdt5 amd64 2.42.2-3 [18.7 kB] Get:145 http://ftpmaster.internal/ubuntu focal/universe amd64 libcgraph6 amd64 2.42.2-3 [41.3 kB] Get:146 http://ftpmaster.internal/ubuntu focal/main amd64 libxpm4 amd64 1:3.5.12-1 [34.0 kB] Get:147 http://ftpmaster.internal/ubuntu focal/main amd64 libgd3 amd64 2.2.5-5.2 [118 kB] Get:148 http://ftpmaster.internal/ubuntu focal/universe amd64 libgts-0.7-5 amd64 0.7.6+darcs121130-4 [150 kB] Get:149 http://ftpmaster.internal/ubuntu focal/main amd64 libpixman-1-0 amd64 0.38.4-0ubuntu1 [227 kB] Get:150 http://ftpmaster.internal/ubuntu focal/main amd64 libxcb-render0 amd64 1.13.1-3build1 [14.9 kB] Get:151 http://ftpmaster.internal/ubuntu focal/main amd64 libxcb-shm0 amd64 1.13.1-3build1 [5584 B] Get:152 http://ftpmaster.internal/ubuntu focal/main amd64 libxrender1 amd64 1:0.9.10-1 [18.7 kB] Get:153 http://ftpmaster.internal/ubuntu focal/main amd64 libcairo2 amd64 1.16.0-4ubuntu1 [583 kB] Get:154 http://ftpmaster.internal/ubuntu focal/main amd64 libgraphite2-3 amd64 1.3.13-11 [73.7 kB] Get:155 http://ftpmaster.internal/ubuntu focal/main amd64 libharfbuzz0b amd64 2.6.4-1ubuntu1 [391 kB] Get:156 http://ftpmaster.internal/ubuntu focal/main amd64 libthai-data all 0.1.28-3 [134 kB] Get:157 http://ftpmaster.internal/ubuntu focal/main amd64 libdatrie1 amd64 0.2.12-3 [18.7 kB] Get:158 http://ftpmaster.internal/ubuntu focal/main amd64 libthai0 amd64 0.1.28-3 [18.1 kB] Get:159 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libpango-1.0-0 amd64 1.44.7-1ubuntu1 [161 kB] Get:160 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libpangoft2-1.0-0 amd64 1.44.7-1ubuntu1 [34.8 kB] Get:161 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libpangocairo-1.0-0 amd64 1.44.7-1ubuntu1 [24.8 kB] Get:162 http://ftpmaster.internal/ubuntu focal/universe amd64 libpathplan4 amd64 2.42.2-3 [21.9 kB] Get:163 http://ftpmaster.internal/ubuntu focal/universe amd64 libgvc6 amd64 2.42.2-3 [648 kB] Get:164 http://ftpmaster.internal/ubuntu focal/universe amd64 libgvpr2 amd64 2.42.2-3 [167 kB] Get:165 http://ftpmaster.internal/ubuntu focal/universe amd64 liblab-gamut1 amd64 2.42.2-3 [177 kB] Get:166 http://ftpmaster.internal/ubuntu focal/main amd64 x11-common all 1:7.7+19ubuntu13 [22.4 kB] Get:167 http://ftpmaster.internal/ubuntu focal/main amd64 libice6 amd64 2:1.0.10-0ubuntu1 [41.0 kB] Get:168 http://ftpmaster.internal/ubuntu focal/main amd64 libsm6 amd64 2:1.2.3-1 [16.1 kB] Get:169 http://ftpmaster.internal/ubuntu focal/main amd64 libxt6 amd64 1:1.1.5-1 [160 kB] Get:170 http://ftpmaster.internal/ubuntu focal/main amd64 libxmu6 amd64 2:1.1.3-0ubuntu1 [45.8 kB] Get:171 http://ftpmaster.internal/ubuntu focal/main amd64 libxaw7 amd64 2:1.0.13-1 [173 kB] Get:172 http://ftpmaster.internal/ubuntu focal/universe amd64 graphviz amd64 2.42.2-3 [599 kB] Get:173 http://ftpmaster.internal/ubuntu focal/main amd64 hicolor-icon-theme all 0.17-2 [9976 B] Get:174 http://ftpmaster.internal/ubuntu focal/main amd64 libnl-3-200 amd64 3.4.0-1 [53.9 kB] Get:175 http://ftpmaster.internal/ubuntu focal/main amd64 libnl-route-3-200 amd64 3.4.0-1 [149 kB] Get:176 http://ftpmaster.internal/ubuntu focal/main amd64 libibverbs1 amd64 27.0-2 [53.4 kB] Get:177 http://ftpmaster.internal/ubuntu focal/main amd64 ibverbs-providers amd64 27.0-2 [228 kB] Get:178 http://ftpmaster.internal/ubuntu focal/universe amd64 imagemagick-6.q16 amd64 8:6.9.10.23+dfsg-2.1ubuntu10 [427 kB] Get:179 http://ftpmaster.internal/ubuntu focal/universe amd64 imagemagick amd64 8:6.9.10.23+dfsg-2.1ubuntu10 [14.4 kB] Get:180 http://ftpmaster.internal/ubuntu focal/main amd64 libblas3 amd64 3.9.0-1 [142 kB] Get:181 http://ftpmaster.internal/ubuntu focal/main amd64 libblas-dev amd64 3.9.0-1 [147 kB] Get:182 http://ftpmaster.internal/ubuntu focal-proposed/main amd64 libboost1.67-dev amd64 1.67.0-17ubuntu4 [8363 kB] Get:183 http://ftpmaster.internal/ubuntu focal/main amd64 libboost-dev amd64 1.67.0.2ubuntu1 [3600 B] Get:184 http://ftpmaster.internal/ubuntu focal/main amd64 libevent-core-2.1-7 amd64 2.1.11-stable-1 [89.1 kB] Get:185 http://ftpmaster.internal/ubuntu focal/main amd64 libevent-extra-2.1-7 amd64 2.1.11-stable-1 [60.0 kB] Get:186 http://ftpmaster.internal/ubuntu focal/main amd64 libevent-pthreads-2.1-7 amd64 2.1.11-stable-1 [7372 B] Get:187 http://ftpmaster.internal/ubuntu focal/main amd64 libevent-openssl-2.1-7 amd64 2.1.11-stable-1 [14.3 kB] Get:188 http://ftpmaster.internal/ubuntu focal/main amd64 libevent-dev amd64 2.1.11-stable-1 [261 kB] Get:189 http://ftpmaster.internal/ubuntu focal/universe amd64 libpsm-infinipath1 amd64 3.3+20.604758e7-6 [168 kB] Get:190 http://ftpmaster.internal/ubuntu focal/universe amd64 libpsm2-2 amd64 11.2.86-1 [178 kB] Get:191 http://ftpmaster.internal/ubuntu focal/main amd64 librdmacm1 amd64 27.0-2 [64.7 kB] Get:192 http://ftpmaster.internal/ubuntu focal/universe amd64 libfabric1 amd64 1.6.2-3 [396 kB] Get:193 http://ftpmaster.internal/ubuntu focal/main amd64 libfftw3-long3 amd64 3.3.8-2ubuntu1 [313 kB] Get:194 http://ftpmaster.internal/ubuntu focal/main amd64 libfftw3-quad3 amd64 3.3.8-2ubuntu1 [673 kB] Get:195 http://ftpmaster.internal/ubuntu focal/main amd64 libfftw3-single3 amd64 3.3.8-2ubuntu1 [756 kB] Get:196 http://ftpmaster.internal/ubuntu focal/main amd64 libfftw3-bin amd64 3.3.8-2ubuntu1 [32.2 kB] Get:197 http://ftpmaster.internal/ubuntu focal/main amd64 libfftw3-dev amd64 3.3.8-2ubuntu1 [2211 kB] Get:198 http://ftpmaster.internal/ubuntu focal/main amd64 libharfbuzz-icu0 amd64 2.6.4-1ubuntu1 [5576 B] Get:199 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 libhwloc15 amd64 2.1.0+dfsg-3 [134 kB] Get:200 http://ftpmaster.internal/ubuntu focal/main amd64 libjs-jquery all 3.3.1~dfsg-3 [329 kB] Get:201 http://ftpmaster.internal/ubuntu focal/main amd64 libjs-underscore all 1.9.1~dfsg-1 [98.6 kB] Get:202 http://ftpmaster.internal/ubuntu focal/main amd64 libjs-sphinxdoc all 1.8.5-5 [96.7 kB] Get:203 http://ftpmaster.internal/ubuntu focal/main amd64 libkpathsea6 amd64 2019.20190605.51237-3 [57.1 kB] Get:204 http://ftpmaster.internal/ubuntu focal/main amd64 liblapack3 amd64 3.9.0-1 [2155 kB] Get:205 http://ftpmaster.internal/ubuntu focal/main amd64 liblapack-dev amd64 3.9.0-1 [4243 kB] Get:206 http://ftpmaster.internal/ubuntu focal/main amd64 libltdl-dev amd64 2.4.6-11 [162 kB] Get:207 http://ftpmaster.internal/ubuntu focal/main amd64 libnl-3-dev amd64 3.4.0-1 [92.2 kB] Get:208 http://ftpmaster.internal/ubuntu focal/main amd64 libnl-route-3-dev amd64 3.4.0-1 [166 kB] Get:209 http://ftpmaster.internal/ubuntu focal/main amd64 libpciaccess0 amd64 0.16-0ubuntu1 [17.9 kB] Get:210 http://ftpmaster.internal/ubuntu focal/main amd64 libxnvctrl0 amd64 435.21-0ubuntu2 [11.0 kB] Get:211 http://ftpmaster.internal/ubuntu focal/main amd64 ocl-icd-libopencl1 amd64 2.2.11-1ubuntu1 [30.3 kB] Get:212 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 libhwloc-plugins amd64 2.1.0+dfsg-3 [14.4 kB] Get:213 http://ftpmaster.internal/ubuntu focal/universe amd64 libpmix2 amd64 3.1.4-1build1 [430 kB] Get:214 http://ftpmaster.internal/ubuntu focal/universe amd64 libopenmpi3 amd64 4.0.2-5 [1977 kB] Get:215 http://ftpmaster.internal/ubuntu focal/main amd64 libpaper-utils amd64 1.1.28 [8400 B] Get:216 http://ftpmaster.internal/ubuntu focal/main amd64 libptexenc1 amd64 2019.20190605.51237-3 [37.6 kB] Get:217 http://ftpmaster.internal/ubuntu focal/main amd64 libpthread-stubs0-dev amd64 0.4-1 [5384 B] Get:218 http://ftpmaster.internal/ubuntu focal/main amd64 libsynctex2 amd64 2019.20190605.51237-3 [55.0 kB] Get:219 http://ftpmaster.internal/ubuntu focal/universe amd64 libteckit0 amd64 2.5.8+ds2-5ubuntu1 [317 kB] Get:220 http://ftpmaster.internal/ubuntu focal/main amd64 libtexlua53 amd64 2019.20190605.51237-3 [105 kB] Get:221 http://ftpmaster.internal/ubuntu focal/main amd64 libtexluajit2 amd64 2019.20190605.51237-3 [235 kB] Get:222 http://ftpmaster.internal/ubuntu focal/main amd64 xorg-sgml-doctools all 1:1.11-1 [12.9 kB] Get:223 http://ftpmaster.internal/ubuntu focal/main amd64 x11proto-dev all 2018.4-4 [251 kB] Get:224 http://ftpmaster.internal/ubuntu focal/main amd64 x11proto-core-dev all 2018.4-4 [2620 B] Get:225 http://ftpmaster.internal/ubuntu focal/main amd64 libxau-dev amd64 1:1.0.9-0ubuntu1 [9552 B] Get:226 http://ftpmaster.internal/ubuntu focal/main amd64 libxdmcp-dev amd64 1:1.1.3-0ubuntu1 [25.3 kB] Get:227 http://ftpmaster.internal/ubuntu focal/main amd64 xtrans-dev all 1.3.5-1build1 [70.7 kB] Get:228 http://ftpmaster.internal/ubuntu focal/main amd64 libxcb1-dev amd64 1.13.1-3build1 [80.3 kB] Get:229 http://ftpmaster.internal/ubuntu focal/main amd64 libx11-dev amd64 2:1.6.8-1 [645 kB] Get:230 http://ftpmaster.internal/ubuntu focal/main amd64 libxi6 amd64 2:1.7.10-0ubuntu1 [29.9 kB] Get:231 http://ftpmaster.internal/ubuntu focal/universe amd64 libzzip-0-13 amd64 0.13.62-3.2 [25.8 kB] Get:232 http://ftpmaster.internal/ubuntu focal/universe amd64 mscgen amd64 0.20-12 [43.2 kB] Get:233 http://ftpmaster.internal/ubuntu focal/universe amd64 openmpi-common all 4.0.2-5 [150 kB] Get:234 http://ftpmaster.internal/ubuntu focal/universe amd64 openmpi-bin amd64 4.0.2-5 [68.8 kB] Get:235 http://ftpmaster.internal/ubuntu focal/universe amd64 preview-latex-style all 11.91-2ubuntu1 [185 kB] Get:236 http://ftpmaster.internal/ubuntu focal/main amd64 python-babel-localedata all 2.6.0+dfsg.1-1ubuntu1 [4071 kB] Get:237 http://ftpmaster.internal/ubuntu focal/main amd64 python3-tz all 2019.3-1 [24.4 kB] Get:238 http://ftpmaster.internal/ubuntu focal/main amd64 python3-babel all 2.6.0+dfsg.1-1ubuntu1 [83.4 kB] Get:239 http://ftpmaster.internal/ubuntu focal/main amd64 python3-certifi all 2019.11.28-1 [149 kB] Get:240 http://ftpmaster.internal/ubuntu focal/main amd64 python3-chardet all 3.0.4-4build1 [80.4 kB] Get:241 http://ftpmaster.internal/ubuntu focal/main amd64 python3-lib2to3 all 3.8.0-1 [75.6 kB] Get:242 http://ftpmaster.internal/ubuntu focal/main amd64 python3-distutils all 3.8.0-1 [142 kB] Get:243 http://ftpmaster.internal/ubuntu focal/main amd64 python3-roman all 2.0.0-3build1 [8728 B] Get:244 http://ftpmaster.internal/ubuntu focal/main amd64 python3-docutils all 0.16+dfsg-1 [368 kB] Get:245 http://ftpmaster.internal/ubuntu focal/main amd64 python3-idna all 2.6-2build1 [32.8 kB] Get:246 http://ftpmaster.internal/ubuntu focal/main amd64 python3-imagesize all 1.2.0-1 [5808 B] Get:247 http://ftpmaster.internal/ubuntu focal/main amd64 python3-markupsafe amd64 1.1.0-1build1 [14.5 kB] Get:248 http://ftpmaster.internal/ubuntu focal/main amd64 python3-jinja2 all 2.10-2ubuntu2 [95.5 kB] Get:249 http://ftpmaster.internal/ubuntu focal/main amd64 python3-pyparsing all 2.4.2-1 [58.8 kB] Get:250 http://ftpmaster.internal/ubuntu focal/main amd64 python3-packaging all 20.0-1 [26.8 kB] Get:251 http://ftpmaster.internal/ubuntu focal/main amd64 python3-pygments all 2.3.1+dfsg-1ubuntu2 [579 kB] Get:252 http://ftpmaster.internal/ubuntu focal/main amd64 python3-urllib3 all 1.24.1-1ubuntu2 [83.9 kB] Get:253 http://ftpmaster.internal/ubuntu focal/main amd64 python3-requests all 2.22.0-2build1 [46.7 kB] Get:254 http://ftpmaster.internal/ubuntu focal/main amd64 sphinx-common all 1.8.5-5 [491 kB] Get:255 http://ftpmaster.internal/ubuntu focal/main amd64 python3-alabaster all 0.7.8-1build1 [18.7 kB] Get:256 http://ftpmaster.internal/ubuntu focal/main amd64 python3-sphinx all 1.8.5-5 [482 kB] Get:257 http://ftpmaster.internal/ubuntu focal/universe amd64 symlinks amd64 1.4-3build1 [10.8 kB] Get:258 http://ftpmaster.internal/ubuntu focal/main amd64 t1utils amd64 1.41-3 [56.1 kB] Get:259 http://ftpmaster.internal/ubuntu focal/universe amd64 texlive-binaries amd64 2019.20190605.51237-3 [8187 kB] Get:260 http://ftpmaster.internal/ubuntu focal/main amd64 xdg-utils all 1.1.3-1ubuntu2 [60.5 kB] Get:261 http://ftpmaster.internal/ubuntu focal/universe amd64 texlive-base all 2019.20191208-4ubuntu2 [20.5 MB] Get:262 http://ftpmaster.internal/ubuntu focal/universe amd64 texlive-fonts-recommended all 2019.20191208-4ubuntu2 [5200 kB] Get:263 http://ftpmaster.internal/ubuntu focal/universe amd64 texlive-latex-base all 2019.20191208-4ubuntu2 [849 kB] Get:264 http://ftpmaster.internal/ubuntu focal/universe amd64 texlive-latex-recommended all 2019.20191208-4ubuntu2 [15.7 MB] Get:265 http://ftpmaster.internal/ubuntu focal/universe amd64 texlive-pictures all 2019.20191208-4ubuntu2 [4462 kB] Get:266 http://ftpmaster.internal/ubuntu focal/universe amd64 texlive-latex-extra all 2019.20191208-1ubuntu1 [12.4 MB] Get:267 http://ftpmaster.internal/ubuntu focal/main amd64 zlib1g-dev amd64 1:1.2.11.dfsg-1ubuntu3 [172 kB] Get:268 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 hwloc-nox amd64 2.1.0+dfsg-3 [159 kB] Get:269 http://ftpmaster.internal/ubuntu focal/main amd64 libnuma-dev amd64 2.0.12-1 [32.4 kB] Get:270 http://ftpmaster.internal/ubuntu focal-proposed/universe amd64 libhwloc-dev amd64 2.1.0+dfsg-3 [205 kB] Get:271 http://ftpmaster.internal/ubuntu focal/main amd64 libibverbs-dev amd64 27.0-2 [436 kB] Get:272 http://ftpmaster.internal/ubuntu focal/universe amd64 libmpich12 amd64 3.3.2-2 [1177 kB] Get:273 http://ftpmaster.internal/ubuntu focal/universe amd64 mpich amd64 3.3.2-2 [395 kB] Get:274 http://ftpmaster.internal/ubuntu focal/universe amd64 libmpich-dev amd64 3.3.2-2 [1745 kB] Get:275 http://ftpmaster.internal/ubuntu focal/universe amd64 libopenmpi-dev amd64 4.0.2-5 [797 kB] Get:276 http://ftpmaster.internal/ubuntu focal/universe amd64 rdfind amd64 1.4.1-1build1 [38.0 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 209 MB in 2s (91.6 MB/s) Selecting previously unselected package libpython3.7-minimal:amd64. 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Setting up libfribidi0:amd64 (1.0.8-2) ... Setting up t1utils (1.41-3) ... Setting up libevent-core-2.1-7:amd64 (2.1.11-stable-1) ... Setting up libevent-2.1-7:amd64 (2.1.11-stable-1) ... Setting up autopoint (0.19.8.1-10) ... Setting up libwebp6:amd64 (0.6.1-2) ... Setting up fonts-dejavu-core (2.37-1) ... Setting up ucf (3.0038+nmu1) ... Setting up libk5crypto3:amd64 (1.17-6ubuntu3) ... Setting up libjpeg-turbo8:amd64 (2.0.3-0ubuntu1) ... Setting up libltdl7:amd64 (2.4.6-11) ... Setting up libfftw3-double3:amd64 (3.3.8-2ubuntu1) ... Setting up libkpathsea6:amd64 (2019.20190605.51237-3) ... Setting up libsasl2-2:amd64 (2.1.27+dfsg-2) ... Setting up libgfortran5:amd64 (9.2.1-24ubuntu1) ... Setting up libroken18-heimdal:amd64 (7.7.0+dfsg-1) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-1ubuntu3) ... Setting up libnuma1:amd64 (2.0.12-1) ... Setting up libmpich12:amd64 (3.3.2-2) ... Setting up liblqr-1-0:amd64 (0.4.2-2.1) ... Setting up ocl-icd-libopencl1:amd64 (2.2.11-1ubuntu1) ... Setting up librhash0:amd64 (1.3.9-1) ... Setting up libuchardet0:amd64 (0.0.6-3) ... Setting up libnl-3-200:amd64 (3.4.0-1) ... Setting up libpsm2-2 (11.2.86-1) ... Setting up openmpi-common (4.0.2-5) ... Setting up fonts-lmodern (2.004.5-6) ... Setting up libsub-override-perl (0.09-2) ... Setting up libharfbuzz0b:amd64 (2.6.4-1ubuntu1) ... Setting up libthai-data (0.1.28-3) ... Setting up xorg-sgml-doctools (1:1.11-1) ... Setting up sgml-base (1.29.1) ... Setting up cmake-data (3.15.4-1ubuntu3) ... Setting up libcdt5:amd64 (2.42.2-3) ... Setting up libkrb5-3:amd64 (1.17-6ubuntu3) ... Setting up libcgraph6:amd64 (2.42.2-3) ... Setting up libboost-dev:amd64 (1.67.0.2ubuntu1) ... Setting up libpsm-infinipath1 (3.3+20.604758e7-6) ... update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode Setting up libmpdec2:amd64 (2.4.2-2) ... Setting up libjs-jquery (3.3.1~dfsg-3) ... Setting up libwebpmux3:amd64 (0.6.1-2) ... Setting up libbsd0:amd64 (0.10.0-1) ... Setting up libelf1:amd64 (0.176-1.1build1) ... Setting up libxml2:amd64 (2.9.4+dfsg1-8ubuntu3) ... Setting up xdg-utils (1.1.3-1ubuntu2) ... Setting up chrpath (0.16-2) ... Setting up libblas-dev:amd64 (3.9.0-1) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so to provide /usr/lib/x86_64-linux-gnu/libblas.so (libblas.so-x86_64-linux-gnu) in auto mode Setting up libjsoncpp1:amd64 (1.7.4-3) ... Setting up libsynctex2:amd64 (2019.20190605.51237-3) ... Setting up libheimbase1-heimdal:amd64 (7.7.0+dfsg-1) ... Setting up libjs-underscore (1.9.1~dfsg-1) ... Setting up libevent-pthreads-2.1-7:amd64 (2.1.11-stable-1) ... Setting up libjpeg8:amd64 (8c-2ubuntu8) ... Setting up x11proto-dev (2018.4-4) ... Setting up libfile-stripnondeterminism-perl (1.6.3-1) ... Setting up libpaper1:amd64 (1.1.28) ... Creating config file /etc/papersize with new version Setting up libice6:amd64 (2:1.0.10-0ubuntu1) ... Setting up libxdmcp6:amd64 (1:1.1.3-0ubuntu1) ... Setting up libpython3.7-stdlib:amd64 (3.7.6-1ubuntu2) ... Setting up libevent-extra-2.1-7:amd64 (2.1.11-stable-1) ... Setting up liblapack3:amd64 (3.9.0-1) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode Setting up libxcb1:amd64 (1.13.1-3build1) ... Setting up libharfbuzz-icu0:amd64 (2.6.4-1ubuntu1) ... Setting up libxau-dev:amd64 (1:1.0.9-0ubuntu1) ... Setting up python2.7 (2.7.17-1ubuntu4) ... Setting up libtool (2.4.6-11) ... Setting up libpython2-stdlib:amd64 (2.7.17-2ubuntu2) ... Setting up libarchive13:amd64 (3.4.0-1build1) ... Setting up libxcb-render0:amd64 (1.13.1-3build1) ... Setting up libfftw3-bin (3.3.8-2ubuntu1) ... Setting up fontconfig-config (2.13.1-2ubuntu2) ... Setting up libasn1-8-heimdal:amd64 (7.7.0+dfsg-1) ... Setting up libedit2:amd64 (3.1-20191231-1) ... Setting up libavahi-common3:amd64 (0.7-4ubuntu6) ... Setting up libgfortran-9-dev:amd64 (9.2.1-24ubuntu1) ... Setting up libevent-openssl-2.1-7:amd64 (2.1.11-stable-1) ... Setting up m4 (1.4.18-4) ... Setting up libxcb-shm0:amd64 (1.13.1-3build1) ... Setting up libpaper-utils (1.1.28) ... Setting up libhcrypto4-heimdal:amd64 (7.7.0+dfsg-1) ... Setting up python2 (2.7.17-2ubuntu2) ... Setting up libnuma-dev:amd64 (2.0.12-1) ... Setting up libnl-route-3-200:amd64 (3.4.0-1) ... Setting up tex-common (6.13) ... update-language: texlive-base not installed and configured, doing nothing! Setting up libthai0:amd64 (0.1.28-3) ... Setting up libxdmcp-dev:amd64 (1:1.1.3-0ubuntu1) ... Setting up libwind0-heimdal:amd64 (7.7.0+dfsg-1) ... Setting up libptexenc1:amd64 (2019.20190605.51237-3) ... Setting up x11proto-core-dev (2018.4-4) ... Setting up bsdmainutils (11.1.2ubuntu2) ... update-alternatives: using /usr/bin/bsd-write to provide /usr/bin/write (write) in auto mode update-alternatives: using /usr/bin/bsd-from to provide /usr/bin/from (from) in auto mode Setting up libevent-dev (2.1.11-stable-1) ... Setting up liblapack-dev:amd64 (3.9.0-1) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so to provide /usr/lib/x86_64-linux-gnu/liblapack.so (liblapack.so-x86_64-linux-gnu) in auto mode Setting up libhwloc15:amd64 (2.1.0+dfsg-3) ... Setting up libgssapi-krb5-2:amd64 (1.17-6ubuntu3) ... Setting up libcroco3:amd64 (0.6.13-1) ... Setting up libjs-sphinxdoc (1.8.5-5) ... Setting up libssh-4:amd64 (0.9.3-2ubuntu1) ... Setting up autoconf (2.69-11ubuntu1) ... Setting up dh-strip-nondeterminism (1.6.3-1) ... Setting up libgvpr2:amd64 (2.42.2-3) ... Setting up dwz (0.13-5) ... Setting up libnl-3-dev:amd64 (3.4.0-1) ... Setting up groff-base (1.22.4-4) ... Setting up xml-core (0.18+nmu1) ... Setting up libx11-6:amd64 (2:1.6.8-1) ... Setting up libtiff5:amd64 (4.1.0+git191117-2) ... Setting up libfontconfig1:amd64 (2.13.1-2ubuntu2) ... Setting up libsm6:amd64 (2:1.2.3-1) ... Setting up libfftw3-dev:amd64 (3.3.8-2ubuntu1) ... Setting up libavahi-client3:amd64 (0.7-4ubuntu6) ... Setting up libllvm9:amd64 (1:9.0.1-6build2) ... Setting up libpython3-stdlib:amd64 (3.7.5-1ubuntu1) ... Setting up automake (1:1.16.1-4ubuntu4) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode Setting up python3.7 (3.7.6-1ubuntu2) ... Setting up libibverbs1:amd64 (27.0-2) ... Setting up fontconfig (2.13.1-2ubuntu2) ... Regenerating fonts cache... done. Setting up gettext (0.19.8.1-10) ... Setting up libxcb1-dev:amd64 (1.13.1-3build1) ... Setting up libxpm4:amd64 (1:3.5.12-1) ... Setting up libxrender1:amd64 (1:0.9.10-1) ... Setting up gfortran-9 (9.2.1-24ubuntu1) ... Setting up ibverbs-providers:amd64 (27.0-2) ... Setting up libclang1-9 (1:9.0.1-6build2) ... Setting up openssh-client (1:8.1p1-5) ... Setting up libhx509-5-heimdal:amd64 (7.7.0+dfsg-1) ... Setting up preview-latex-style (11.91-2ubuntu1) ... Setting up libpango-1.0-0:amd64 (1.44.7-1ubuntu1) ... Setting up hwloc-nox (2.1.0+dfsg-3) ... Setting up libx11-dev:amd64 (2:1.6.8-1) ... Setting up libxext6:amd64 (2:1.3.4-0ubuntu1) ... Setting up python3 (3.7.5-1ubuntu1) ... Setting up man-db (2.9.0-2) ... Not building database; man-db/auto-update is not 'true'. Created symlink /etc/systemd/system/timers.target.wants/man-db.timer → /lib/systemd/system/man-db.timer. Setting up python3-markupsafe (1.1.0-1build1) ... Setting up gfortran (4:9.2.1-3.1ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode Setting up libcairo2:amd64 (1.16.0-4ubuntu1) ... Setting up python3-tz (2019.3-1) ... Setting up intltool-debian (0.35.0+20060710.5) ... Setting up libxnvctrl0:amd64 (435.21-0ubuntu2) ... Setting up python3-six (1.13.0-1build1) ... Setting up libnl-route-3-dev:amd64 (3.4.0-1) ... Setting up libltdl-dev:amd64 (2.4.6-11) ... Setting up libmagickcore-6.q16-6:amd64 (8:6.9.10.23+dfsg-2.1ubuntu10) ... Setting up python3-roman (2.0.0-3build1) ... Setting up python3-jinja2 (2.10-2ubuntu2) ... Setting up python3-pygments (2.3.1+dfsg-1ubuntu2) ... Setting up doxygen (1.8.16-2) ... Setting up python3-pyparsing (2.4.2-1) ... Setting up python3-certifi (2019.11.28-1) ... Setting up sphinx-common (1.8.5-5) ... Setting up libgd3:amd64 (2.2.5-5.2) ... Setting up python3-idna (2.6-2build1) ... Setting up libxt6:amd64 (1:1.1.5-1) ... Setting up python3-urllib3 (1.24.1-1ubuntu2) ... Setting up libcups2:amd64 (2.3.1-1ubuntu1) ... Setting up libmagickwand-6.q16-6:amd64 (8:6.9.10.23+dfsg-2.1ubuntu10) ... Setting up libhwloc-dev:amd64 (2.1.0+dfsg-3) ... Setting up libpangoft2-1.0-0:amd64 (1.44.7-1ubuntu1) ... Setting up lsb-release (11.1.0ubuntu2) ... Setting up python3-lib2to3 (3.8.0-1) ... Setting up libpangocairo-1.0-0:amd64 (1.44.7-1ubuntu1) ... Setting up python3-imagesize (1.2.0-1) ... Setting up libkrb5-26-heimdal:amd64 (7.7.0+dfsg-1) ... Setting up python3-pkg-resources (44.0.0-1) ... Setting up python3-distutils (3.8.0-1) ... Setting up librdmacm1:amd64 (27.0-2) ... Setting up libxmu6:amd64 (2:1.1.3-0ubuntu1) ... Setting up libgs9:amd64 (9.27~dfsg+0-0ubuntu4) ... Setting up libxi6:amd64 (2:1.7.10-0ubuntu1) ... Setting up mscgen (0.20-12) ... Setting up python3-babel (2.6.0+dfsg.1-1ubuntu1) ... update-alternatives: using /usr/bin/pybabel-python3 to provide /usr/bin/pybabel (pybabel) in auto mode Setting up mpich (3.3.2-2) ... update-alternatives: using /usr/bin/mpicc.mpich to provide /usr/bin/mpicc (mpi) in auto mode update-alternatives: using /usr/bin/mpirun.mpich to provide /usr/bin/mpirun (mpirun) in auto mode Setting up python3-alabaster (0.7.8-1build1) ... Setting up po-debconf (1.0.21) ... Setting up libxaw7:amd64 (2:1.0.13-1) ... Setting up libibverbs-dev:amd64 (27.0-2) ... Setting up ghostscript (9.27~dfsg+0-0ubuntu4) ... Setting up libhwloc-plugins:amd64 (2.1.0+dfsg-3) ... Setting up libheimntlm0-heimdal:amd64 (7.7.0+dfsg-1) ... Setting up python3-packaging (20.0-1) ... Setting up python3-chardet (3.0.4-4build1) ... Setting up libgssapi3-heimdal:amd64 (7.7.0+dfsg-1) ... Setting up python3-requests (2.22.0-2build1) ... Setting up libgvc6 (2.42.2-3) ... Setting up libmpich-dev:amd64 (3.3.2-2) ... update-alternatives: using /usr/include/x86_64-linux-gnu/mpich to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Setting up imagemagick-6.q16 (8:6.9.10.23+dfsg-2.1ubuntu10) ... update-alternatives: using /usr/bin/compare-im6.q16 to provide /usr/bin/compare (compare) in auto mode update-alternatives: using /usr/bin/compare-im6.q16 to provide /usr/bin/compare-im6 (compare-im6) in auto mode update-alternatives: using /usr/bin/animate-im6.q16 to provide /usr/bin/animate (animate) in auto mode update-alternatives: using /usr/bin/animate-im6.q16 to provide /usr/bin/animate-im6 (animate-im6) in auto mode update-alternatives: using /usr/bin/convert-im6.q16 to provide /usr/bin/convert (convert) in auto mode update-alternatives: using /usr/bin/convert-im6.q16 to provide /usr/bin/convert-im6 (convert-im6) in auto mode update-alternatives: using /usr/bin/composite-im6.q16 to provide /usr/bin/composite (composite) in auto mode update-alternatives: using /usr/bin/composite-im6.q16 to provide /usr/bin/composite-im6 (composite-im6) in auto mode update-alternatives: using /usr/bin/conjure-im6.q16 to provide /usr/bin/conjure (conjure) in auto mode update-alternatives: using /usr/bin/conjure-im6.q16 to provide /usr/bin/conjure-im6 (conjure-im6) in auto mode update-alternatives: using /usr/bin/import-im6.q16 to provide /usr/bin/import (import) in auto mode update-alternatives: using /usr/bin/import-im6.q16 to provide /usr/bin/import-im6 (import-im6) in auto mode update-alternatives: using /usr/bin/identify-im6.q16 to provide /usr/bin/identify (identify) in auto mode update-alternatives: using /usr/bin/identify-im6.q16 to provide /usr/bin/identify-im6 (identify-im6) in auto mode update-alternatives: using /usr/bin/stream-im6.q16 to provide /usr/bin/stream (stream) in auto mode update-alternatives: using /usr/bin/stream-im6.q16 to provide /usr/bin/stream-im6 (stream-im6) in auto mode update-alternatives: using /usr/bin/display-im6.q16 to provide /usr/bin/display (display) in auto mode update-alternatives: using /usr/bin/display-im6.q16 to provide /usr/bin/display-im6 (display-im6) in auto mode update-alternatives: using /usr/bin/montage-im6.q16 to provide /usr/bin/montage (montage) in auto mode update-alternatives: using /usr/bin/montage-im6.q16 to provide /usr/bin/montage-im6 (montage-im6) in auto mode update-alternatives: using /usr/bin/mogrify-im6.q16 to provide /usr/bin/mogrify (mogrify) in auto mode update-alternatives: using /usr/bin/mogrify-im6.q16 to provide /usr/bin/mogrify-im6 (mogrify-im6) in auto mode Setting up texlive-binaries (2019.20190605.51237-3) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Setting up texlive-base (2019.20191208-4ubuntu2) ... tl-paper: setting paper size for dvips to a4: /var/lib/texmf/dvips/config/config-paper.ps tl-paper: setting paper size for dvipdfmx to a4: /var/lib/texmf/dvipdfmx/dvipdfmx-paper.cfg tl-paper: setting paper size for xdvi to a4: /var/lib/texmf/xdvi/XDvi-paper tl-paper: setting paper size for pdftex to a4: /var/lib/texmf/tex/generic/config/pdftexconfig.tex Setting up graphviz (2.42.2-3) ... Setting up libfabric1 (1.6.2-3) ... Setting up libpmix2:amd64 (3.1.4-1build1) ... Setting up libopenmpi3:amd64 (4.0.2-5) ... Setting up libldap-2.4-2:amd64 (2.4.48+dfsg-1ubuntu4) ... Setting up texlive-latex-base (2019.20191208-4ubuntu2) ... Setting up texlive-latex-recommended (2019.20191208-4ubuntu2) ... Setting up texlive-pictures (2019.20191208-4ubuntu2) ... Setting up imagemagick (8:6.9.10.23+dfsg-2.1ubuntu10) ... Setting up texlive-fonts-recommended (2019.20191208-4ubuntu2) ... Setting up libcurl4:amd64 (7.66.0-1ubuntu1) ... Setting up openmpi-bin (4.0.2-5) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up texlive-latex-extra (2019.20191208-1ubuntu1) ... Setting up cmake (3.15.4-1ubuntu3) ... Setting up libopenmpi-dev:amd64 (4.0.2-5) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openmpi/include to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Setting up dh-autoreconf (19) ... Setting up debhelper (12.7.3ubuntu1) ... Processing triggers for systemd (244-3ubuntu5) ... Processing triggers for libc-bin (2.30-0ubuntu3) ... Processing triggers for sgml-base (1.29.1) ... Setting up docutils-common (0.16+dfsg-1) ... Processing triggers for sgml-base (1.29.1) ... Setting up python3-docutils (0.16+dfsg-1) ... update-alternatives: using /usr/share/docutils/scripts/python3/rst-buildhtml to provide /usr/bin/rst-buildhtml (rst-buildhtml) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2html to provide /usr/bin/rst2html (rst2html) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2html4 to provide /usr/bin/rst2html4 (rst2html4) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2html5 to provide /usr/bin/rst2html5 (rst2html5) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2latex to provide /usr/bin/rst2latex (rst2latex) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2man to provide /usr/bin/rst2man (rst2man) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2odt to provide /usr/bin/rst2odt (rst2odt) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2odt_prepstyles to provide /usr/bin/rst2odt_prepstyles (rst2odt_prepstyles) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2pseudoxml to provide /usr/bin/rst2pseudoxml (rst2pseudoxml) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2s5 to provide /usr/bin/rst2s5 (rst2s5) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2xetex to provide /usr/bin/rst2xetex (rst2xetex) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rst2xml to provide /usr/bin/rst2xml (rst2xml) in auto mode update-alternatives: using /usr/share/docutils/scripts/python3/rstpep2html to provide /usr/bin/rstpep2html (rstpep2html) in auto mode Setting up python3-sphinx (1.8.5-5) ... update-alternatives: using /usr/share/sphinx/scripts/python3/sphinx-apidoc to provide /usr/bin/sphinx-apidoc (sphinx-apidoc) in auto mode update-alternatives: using /usr/share/sphinx/scripts/python3/sphinx-autogen to provide /usr/bin/sphinx-autogen (sphinx-autogen) in auto mode update-alternatives: using /usr/share/sphinx/scripts/python3/sphinx-build to provide /usr/bin/sphinx-build (sphinx-build) in auto mode update-alternatives: using /usr/share/sphinx/scripts/python3/sphinx-quickstart to provide /usr/bin/sphinx-quickstart (sphinx-quickstart) in auto mode Setting up sbuild-build-depends-gromacs-dummy (0.invalid.0) ... Processing triggers for tex-common (6.13) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Building format(s) --all. This may take some time... done. +------------------------------------------------------------------------------+ | Build environment | +------------------------------------------------------------------------------+ Kernel: Linux 4.4.0-171-generic amd64 (x86_64) Toolchain package versions: binutils_2.33.50.20200114-0ubuntu1 dpkg-dev_1.19.7ubuntu2 g++-9_9.2.1-24ubuntu1 gcc-9_9.2.1-24ubuntu1 libc6-dev_2.30-0ubuntu3 libstdc++-9-dev_9.2.1-24ubuntu1 libstdc++6_9.2.1-24ubuntu1 linux-libc-dev_5.4.0-11.14 Package versions: adduser_3.118ubuntu1 advancecomp_2.1-2.1 apt_1.9.7 autoconf_2.69-11ubuntu1 automake_1:1.16.1-4ubuntu4 autopoint_0.19.8.1-10 autotools-dev_20180224.1 base-files_11ubuntu2 base-passwd_3.5.47 bash_5.0-5ubuntu1 binutils_2.33.50.20200114-0ubuntu1 binutils-common_2.33.50.20200114-0ubuntu1 binutils-x86-64-linux-gnu_2.33.50.20200114-0ubuntu1 bsdmainutils_11.1.2ubuntu2 bsdutils_1:2.34-0.1ubuntu5 build-essential_12.8ubuntu1 bzip2_1.0.8-2 ca-certificates_20190110 chrpath_0.16-2 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python3-sphinx_1.8.5-5 python3-tz_2019.3-1 python3-urllib3_1.24.1-1ubuntu2 python3.7_3.7.6-1ubuntu2 python3.7-minimal_3.7.6-1ubuntu2 rdfind_1.4.1-1build1 readline-common_8.0-3 sbuild-build-depends-core-dummy_0.invalid.0 sbuild-build-depends-gromacs-dummy_0.invalid.0 sed_4.7-1 sensible-utils_0.0.12+nmu1 sgml-base_1.29.1 sphinx-common_1.8.5-5 symlinks_1.4-3build1 systemd_244-3ubuntu5 systemd-sysv_244-3ubuntu5 sysvinit-utils_2.96-1ubuntu1 t1utils_1.41-3 tar_1.30+dfsg-6 tex-common_6.13 texlive-base_2019.20191208-4ubuntu2 texlive-binaries_2019.20190605.51237-3 texlive-fonts-recommended_2019.20191208-4ubuntu2 texlive-latex-base_2019.20191208-4ubuntu2 texlive-latex-extra_2019.20191208-1ubuntu1 texlive-latex-recommended_2019.20191208-4ubuntu2 texlive-pictures_2019.20191208-4ubuntu2 tzdata_2019c-3 ubuntu-keyring_2018.09.18.1 ucf_3.0038+nmu1 util-linux_2.34-0.1ubuntu5 x11-common_1:7.7+19ubuntu13 x11proto-core-dev_2018.4-4 x11proto-dev_2018.4-4 xdg-utils_1.1.3-1ubuntu2 xml-core_0.18+nmu1 xorg-sgml-doctools_1:1.11-1 xtrans-dev_1.3.5-1build1 xz-utils_5.2.4-1 zlib1g_1:1.2.11.dfsg-1ubuntu3 zlib1g-dev_1:1.2.11.dfsg-1ubuntu3 +------------------------------------------------------------------------------+ | Build | +------------------------------------------------------------------------------+ Unpack source ------------- gpgv: Signature made Tue Jan 21 03:28:10 2020 UTC gpgv: using RSA key 843E5FA61E6063389876D2E5EE4AFD69EC65108F gpgv: issuer "nbreen@debian.org" gpgv: Can't check signature: No public key dpkg-source: warning: failed to verify signature on ./gromacs_2020-2.dsc dpkg-source: info: extracting gromacs in gromacs-2020 dpkg-source: info: unpacking gromacs_2020.orig.tar.gz dpkg-source: info: unpacking gromacs_2020-2.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying arm64-disable-numa-test.patch dpkg-source: info: applying readme.patch dpkg-source: info: applying copyright-file.patch dpkg-source: info: applying doxygen.patch dpkg-source: info: applying disable-cpuinfotest.patch dpkg-source: info: applying mdrun-test-timeout.patch dpkg-source: info: applying local-mathjax.patch dpkg-source: info: applying mpi-tests-localhost.patch Check disc space ---------------- Sufficient free space for build User Environment ---------------- APT_CONFIG=/var/lib/sbuild/apt.conf DEB_BUILD_OPTIONS=parallel=4 HOME=/sbuild-nonexistent LANG=C.UTF-8 LC_ALL=C.UTF-8 LOGNAME=buildd PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games SCHROOT_ALIAS_NAME=build-PACKAGEBUILD-18593787 SCHROOT_CHROOT_NAME=build-PACKAGEBUILD-18593787 SCHROOT_COMMAND=env SCHROOT_GID=2501 SCHROOT_GROUP=buildd SCHROOT_SESSION_ID=build-PACKAGEBUILD-18593787 SCHROOT_UID=2001 SCHROOT_USER=buildd SHELL=/bin/sh TERM=unknown USER=buildd V=1 dpkg-buildpackage ----------------- dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2020-2 dpkg-buildpackage: info: source distribution unstable dpkg-source --before-build . dpkg-buildpackage: info: host architecture amd64 debian/rules clean dh_testdir dh_testroot rm -rf build docs/doxygen/*.pyc dh_clean build-basic build-mpich build-openmpi build-manual configure-stamp \ debian/gromacs-mpich.README.Debian debian/gromacs-openmpi.README.Debian debian/rules binary dh_testdir (mkdir -p build/basic; cd build/basic; cmake /<> -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_VERSION_STRING_OF_FORK="Ubuntu-2020-2" -DGMX_GIT_VERSION_INFO=OFF -DGMX_SIMD=SSE2 -DGMX_MPI=OFF -DGMX_X11=ON -DBUILD_SHARED_LIBS=ON -DGMX_INSTALL_LEGACY_API=ON) -- The C compiler identification is GNU 9.2.1 -- The CXX compiler identification is GNU 9.2.1 -- Check for working C compiler: /usr/bin/cc -- Check for working C compiler: /usr/bin/cc -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Detecting C compile features -- Detecting C compile features - done -- Check for working CXX compiler: /usr/bin/c++ -- Check for working CXX compiler: /usr/bin/c++ -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Detecting CXX compile features -- Detecting CXX compile features - done -- Looking for NVIDIA GPUs present in the system -- Could not detect NVIDIA GPUs -- No compatible CUDA toolkit found (v5.0+), disabling native GPU acceleration -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- Check if the system is big endian -- Searching 16 bit integer -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of unsigned short -- Check size of unsigned short - done -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.1.0", minimum required is "1.5") -- Found X11: /usr/include -- Looking for XOpenDisplay in /usr/lib/x86_64-linux-gnu/libX11.so -- Looking for XOpenDisplay in /usr/lib/x86_64-linux-gnu/libX11.so - found -- Looking for gethostbyname -- Looking for gethostbyname - found -- Looking for connect -- Looking for connect - found -- Looking for remove -- Looking for remove - found -- Looking for shmat -- Looking for shmat - found -- Looking for pthread.h -- Looking for pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed -- Looking for pthread_create in pthreads -- Looking for pthread_create in pthreads - not found -- Looking for pthread_create in pthread -- Looking for pthread_create in pthread - found -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.2.11") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - AMD -- Detected build CPU brand - AMD Opteron 23xx (Gen 3 Class Opteron) -- Detected build CPU family - 16 -- Detected build CPU model - 2 -- Detected build CPU stepping - 3 -- Detected build CPU features - aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdrnd sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Disabling RDTSCP support -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - present -- Performing Test C_msse2_FLAG_ACCEPTED -- Performing Test C_msse2_FLAG_ACCEPTED - Success -- Performing Test C_msse2_COMPILE_WORKS -- Performing Test C_msse2_COMPILE_WORKS - Success -- Performing Test CXX_msse2_FLAG_ACCEPTED -- Performing Test CXX_msse2_FLAG_ACCEPTED - Success -- Performing Test CXX_msse2_COMPILE_WORKS -- Performing Test CXX_msse2_COMPILE_WORKS - Success -- Enabling SSE2 SIMD instructions using CXX flags: -msse2 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- pkg-config could not detect fftw3f, trying generic detection -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- A library with LAPACK API found. -- Checking for dlopen -- Performing Test HAVE_DLOPEN -- Performing Test HAVE_DLOPEN - Success -- Checking for dlopen - found -- Using dynamic plugins (e.g VMD-supported file formats) -- Checking for suitable VMD version -- VMD plugins not found. Path to VMD can be set with VMDDIR. -- Using default binary suffix: "" -- Using default library suffix: "" -- Could not convert sample image, ImageMagick convert can not be used. A possible way to fix it can be found here: https://alexvanderbist.com/posts/2018/fixing-imagick-error-unauthorized -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "1.8.5", minimum required is "1.6.1") found components: pygments -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION - Success -- Performing Test HAS_NO_REDUNDANT_MOVE -- Performing Test HAS_NO_REDUNDANT_MOVE - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_DECL_IN_SOURCE -- Performing Test HAS_DECL_IN_SOURCE - Failed -- Performing Test HAS_NO_CLASS_MEMACCESS -- Performing Test HAS_NO_CLASS_MEMACCESS - Success -- Check if the system is big endian -- Searching 16 bit integer -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for inttypes.h -- Looking for inttypes.h - found -- Found Doxygen: /usr/bin/doxygen (found version "1.8.16") found components: doxygen dot -- Configuring done -- Generating done -- Build files have been written to: /<>/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake /<> -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_VERSION_STRING_OF_FORK="Ubuntu-2020-2" -DGMX_GIT_VERSION_INFO=OFF -DGMX_SIMD=SSE2 -DGMX_MPI=OFF -DGMX_X11=ON -DBUILD_SHARED_LIBS=ON -DGMX_DOUBLE=ON) -- The C compiler identification is GNU 9.2.1 -- The CXX compiler identification is GNU 9.2.1 -- Check for working C compiler: /usr/bin/cc -- Check for working C compiler: /usr/bin/cc -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Detecting C compile features -- Detecting C compile features - done -- Check for working CXX compiler: /usr/bin/c++ -- Check for working CXX compiler: /usr/bin/c++ -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Detecting CXX compile features -- Detecting CXX compile features - done CMake Warning at cmake/gmxManageGPU.cmake:53 (message): GPU acceleration is not available in double precision, disabled! Call Stack (most recent call first): CMakeLists.txt:216 (include) -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- Check if the system is big endian -- Searching 16 bit integer -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of unsigned short -- Check size of unsigned short - done -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.1.0", minimum required is "1.5") -- Found X11: /usr/include -- Looking for XOpenDisplay in /usr/lib/x86_64-linux-gnu/libX11.so -- Looking for XOpenDisplay in /usr/lib/x86_64-linux-gnu/libX11.so - found -- Looking for gethostbyname -- Looking for gethostbyname - found -- Looking for connect -- Looking for connect - found -- Looking for remove -- Looking for remove - found -- Looking for shmat -- Looking for shmat - found -- Looking for pthread.h -- Looking for pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed -- Looking for pthread_create in pthreads -- Looking for pthread_create in pthreads - not found -- Looking for pthread_create in pthread -- Looking for pthread_create in pthread - found -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.2.11") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - AMD -- Detected build CPU brand - AMD Opteron 23xx (Gen 3 Class Opteron) -- Detected build CPU family - 16 -- Detected build CPU model - 2 -- Detected build CPU stepping - 3 -- Detected build CPU features - aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdrnd sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Disabling RDTSCP support -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - present -- Performing Test C_msse2_FLAG_ACCEPTED -- Performing Test C_msse2_FLAG_ACCEPTED - Success -- Performing Test C_msse2_COMPILE_WORKS -- Performing Test C_msse2_COMPILE_WORKS - Success -- Performing Test CXX_msse2_FLAG_ACCEPTED -- Performing Test CXX_msse2_FLAG_ACCEPTED - Success -- Performing Test CXX_msse2_COMPILE_WORKS -- Performing Test CXX_msse2_COMPILE_WORKS - Success -- Enabling SSE2 SIMD instructions using CXX flags: -msse2 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- pkg-config could not detect fftw3, trying generic detection -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- A library with LAPACK API found. -- Checking for dlopen -- Performing Test HAVE_DLOPEN -- Performing Test HAVE_DLOPEN - Success -- Checking for dlopen - found -- Using dynamic plugins (e.g VMD-supported file formats) -- Checking for suitable VMD version -- VMD plugins not found. Path to VMD can be set with VMDDIR. -- Using default binary suffix: "_d" -- Using default library suffix: "_d" -- Could not convert sample image, ImageMagick convert can not be used. A possible way to fix it can be found here: https://alexvanderbist.com/posts/2018/fixing-imagick-error-unauthorized -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "1.8.5", minimum required is "1.6.1") found components: pygments -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION - Success -- Performing Test HAS_NO_REDUNDANT_MOVE -- Performing Test HAS_NO_REDUNDANT_MOVE - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_DECL_IN_SOURCE -- Performing Test HAS_DECL_IN_SOURCE - Failed -- Performing Test HAS_NO_CLASS_MEMACCESS -- Performing Test HAS_NO_CLASS_MEMACCESS - Success -- Check if the system is big endian -- Searching 16 bit integer -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for inttypes.h -- Looking for inttypes.h - found -- Found Doxygen: /usr/bin/doxygen (found version "1.8.16") found components: doxygen dot -- Configuring done -- Generating done -- Build files have been written to: /<>/build/basic-dp (mkdir -p build/mpich; cd build/mpich; CC=/usr/bin/mpicc.mpich CXX=/usr/bin/mpicxx.mpich cmake \ /<> -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_VERSION_STRING_OF_FORK="Ubuntu-2020-2" -DGMX_GIT_VERSION_INFO=OFF -DGMX_SIMD=SSE2 -DGMX_MPI=ON -DGMX_X11=OFF -DGMX_DEFAULT_SUFFIX=OFF -DMPIEXEC="/usr/bin/mpiexec.mpich" -DGMX_BUILD_MDRUN_ONLY=ON -DGMX_BINARY_SUFFIX="_mpi.mpich" -DGMX_LIBS_SUFFIX="_mpi.mpich") -- The C compiler identification is GNU 9.2.1 -- The CXX compiler identification is GNU 9.2.1 -- Check for working C compiler: /usr/bin/mpicc.mpich -- Check for working C compiler: /usr/bin/mpicc.mpich -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Detecting C compile features -- Detecting C compile features - done -- Check for working CXX compiler: /usr/bin/mpicxx.mpich -- Check for working CXX compiler: /usr/bin/mpicxx.mpich -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Detecting CXX compile features -- Detecting CXX compile features - done -- Looking for NVIDIA GPUs present in the system -- Could not detect NVIDIA GPUs -- No compatible CUDA toolkit found (v5.0+), disabling native GPU acceleration -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- Check if the system is big endian -- Searching 16 bit integer -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of unsigned short -- Check size of unsigned short - done -- Using unsigned short -- Check if the system is big endian - little endian -- MPI is not compatible with thread-MPI. Disabling thread-MPI. -- Checking for MPI_IN_PLACE -- Performing Test MPI_IN_PLACE_COMPILE_OK -- Performing Test MPI_IN_PLACE_COMPILE_OK - Success -- Checking for MPI_IN_PLACE - yes -- Defaulting to building static libraries -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.1.0", minimum required is "1.5") -- Looking for pthread.h -- Looking for pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed -- Looking for pthread_create in pthreads -- Looking for pthread_create in pthreads - not found -- Looking for pthread_create in pthread -- Looking for pthread_create in pthread - found -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.2.11") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - AMD -- Detected build CPU brand - AMD Opteron 23xx (Gen 3 Class Opteron) -- Detected build CPU family - 16 -- Detected build CPU model - 2 -- Detected build CPU stepping - 3 -- Detected build CPU features - aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdrnd sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Disabling RDTSCP support -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - present -- Performing Test C_msse2_FLAG_ACCEPTED -- Performing Test C_msse2_FLAG_ACCEPTED - Success -- Performing Test C_msse2_COMPILE_WORKS -- Performing Test C_msse2_COMPILE_WORKS - Success -- Performing Test CXX_msse2_FLAG_ACCEPTED -- Performing Test CXX_msse2_FLAG_ACCEPTED - Success -- Performing Test CXX_msse2_COMPILE_WORKS -- Performing Test CXX_msse2_COMPILE_WORKS - Success -- Enabling SSE2 SIMD instructions using CXX flags: -msse2 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- pkg-config could not detect fftw3f, trying generic detection -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- A library with LAPACK API found. -- Checking for dlopen -- Performing Test HAVE_DLOPEN -- Performing Test HAVE_DLOPEN - Success -- Checking for dlopen - found -- GROMACS only supports plugins in a build that uses shared libraries, which can be disabled for various reasons. BUILD_SHARED_LIBS=on and a toolchain that supports dynamic linking is required. (Hint: GMX_PREFER_STATIC_LIBS and GMX_BUILD_MDRUN_ONLY can influence the default BUILD_SHARED_LIBS, so if you need plugins, reconsider those choices.) -- Not using dynamic plugins (e.g VMD-supported file formats) -- Using manually set binary suffix: "_mpi.mpich" -- Using manually set library suffix: "_mpi.mpich" -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION - Success -- Performing Test HAS_NO_REDUNDANT_MOVE -- Performing Test HAS_NO_REDUNDANT_MOVE - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_DECL_IN_SOURCE -- Performing Test HAS_DECL_IN_SOURCE - Failed -- Performing Test HAS_NO_CLASS_MEMACCESS -- Performing Test HAS_NO_CLASS_MEMACCESS - Success -- Check if the system is big endian -- Searching 16 bit integer -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for inttypes.h -- Looking for inttypes.h - found -- Configuring done -- Generating done -- Build files have been written to: /<>/build/mpich (mkdir -p build/mpich-dp; cd build/mpich-dp; CC=/usr/bin/mpicc.mpich CXX=/usr/bin/mpicxx.mpich cmake \ /<> -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_VERSION_STRING_OF_FORK="Ubuntu-2020-2" -DGMX_GIT_VERSION_INFO=OFF -DGMX_SIMD=SSE2 -DGMX_MPI=ON -DGMX_X11=OFF -DGMX_DEFAULT_SUFFIX=OFF -DMPIEXEC="/usr/bin/mpiexec.mpich" -DGMX_BUILD_MDRUN_ONLY=ON -DGMX_DOUBLE=ON -DGMX_BINARY_SUFFIX="_mpi_d.mpich" -DGMX_LIBS_SUFFIX="_mpi_d.mpich") -- The C compiler identification is GNU 9.2.1 -- The CXX compiler identification is GNU 9.2.1 -- Check for working C compiler: /usr/bin/mpicc.mpich -- Check for working C compiler: /usr/bin/mpicc.mpich -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Detecting C compile features -- Detecting C compile features - done -- Check for working CXX compiler: /usr/bin/mpicxx.mpich -- Check for working CXX compiler: /usr/bin/mpicxx.mpich -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Detecting CXX compile features -- Detecting CXX compile features - done CMake Warning at cmake/gmxManageGPU.cmake:53 (message): GPU acceleration is not available in double precision, disabled! Call Stack (most recent call first): CMakeLists.txt:216 (include) -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- Check if the system is big endian -- Searching 16 bit integer -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of unsigned short -- Check size of unsigned short - done -- Using unsigned short -- Check if the system is big endian - little endian -- MPI is not compatible with thread-MPI. Disabling thread-MPI. -- Checking for MPI_IN_PLACE -- Performing Test MPI_IN_PLACE_COMPILE_OK -- Performing Test MPI_IN_PLACE_COMPILE_OK - Success -- Checking for MPI_IN_PLACE - yes -- Defaulting to building static libraries -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.1.0", minimum required is "1.5") -- Looking for pthread.h -- Looking for pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed -- Looking for pthread_create in pthreads -- Looking for pthread_create in pthreads - not found -- Looking for pthread_create in pthread -- Looking for pthread_create in pthread - found -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.2.11") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - AMD -- Detected build CPU brand - AMD Opteron 23xx (Gen 3 Class Opteron) -- Detected build CPU family - 16 -- Detected build CPU model - 2 -- Detected build CPU stepping - 3 -- Detected build CPU features - aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdrnd sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Disabling RDTSCP support -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - present -- Performing Test C_msse2_FLAG_ACCEPTED -- Performing Test C_msse2_FLAG_ACCEPTED - Success -- Performing Test C_msse2_COMPILE_WORKS -- Performing Test C_msse2_COMPILE_WORKS - Success -- Performing Test CXX_msse2_FLAG_ACCEPTED -- Performing Test CXX_msse2_FLAG_ACCEPTED - Success -- Performing Test CXX_msse2_COMPILE_WORKS -- Performing Test CXX_msse2_COMPILE_WORKS - Success -- Enabling SSE2 SIMD instructions using CXX flags: -msse2 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- pkg-config could not detect fftw3, trying generic detection -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- A library with LAPACK API found. -- Checking for dlopen -- Performing Test HAVE_DLOPEN -- Performing Test HAVE_DLOPEN - Success -- Checking for dlopen - found -- GROMACS only supports plugins in a build that uses shared libraries, which can be disabled for various reasons. BUILD_SHARED_LIBS=on and a toolchain that supports dynamic linking is required. (Hint: GMX_PREFER_STATIC_LIBS and GMX_BUILD_MDRUN_ONLY can influence the default BUILD_SHARED_LIBS, so if you need plugins, reconsider those choices.) -- Not using dynamic plugins (e.g VMD-supported file formats) -- Using manually set binary suffix: "_mpi_d.mpich" -- Using manually set library suffix: "_mpi_d.mpich" -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION - Success -- Performing Test HAS_NO_REDUNDANT_MOVE -- Performing Test HAS_NO_REDUNDANT_MOVE - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_DECL_IN_SOURCE -- Performing Test HAS_DECL_IN_SOURCE - Failed -- Performing Test HAS_NO_CLASS_MEMACCESS -- Performing Test HAS_NO_CLASS_MEMACCESS - Success -- Check if the system is big endian -- Searching 16 bit integer -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for inttypes.h -- Looking for inttypes.h - found -- Configuring done -- Generating done -- Build files have been written to: /<>/build/mpich-dp (mkdir -p build/openmpi; cd build/openmpi; CC=/usr/bin/mpicc.openmpi CXX=/usr/bin/mpicxx.openmpi cmake \ /<> -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_VERSION_STRING_OF_FORK="Ubuntu-2020-2" -DGMX_GIT_VERSION_INFO=OFF -DGMX_SIMD=SSE2 -DGMX_MPI=ON -DGMX_X11=OFF -DGMX_DEFAULT_SUFFIX=OFF -DCMAKE_EXE_LINKER_FLAGS="-L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed" -DMPIEXEC="/usr/bin/mpiexec.openmpi" -DGMX_BUILD_MDRUN_ONLY=ON -DGMX_BINARY_SUFFIX="_mpi.openmpi" -DGMX_LIBS_SUFFIX="_mpi.openmpi") -- The C compiler identification is GNU 9.2.1 -- The CXX compiler identification is GNU 9.2.1 -- Check for working C compiler: /usr/bin/mpicc.openmpi -- Check for working C compiler: /usr/bin/mpicc.openmpi -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Detecting C compile features -- Detecting C compile features - done -- Check for working CXX compiler: /usr/bin/mpicxx.openmpi -- Check for working CXX compiler: /usr/bin/mpicxx.openmpi -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Detecting CXX compile features -- Detecting CXX compile features - done -- Looking for NVIDIA GPUs present in the system -- Could not detect NVIDIA GPUs -- No compatible CUDA toolkit found (v5.0+), disabling native GPU acceleration -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- Check if the system is big endian -- Searching 16 bit integer -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of unsigned short -- Check size of unsigned short - done -- Using unsigned short -- Check if the system is big endian - little endian -- MPI is not compatible with thread-MPI. Disabling thread-MPI. -- Checking for MPI_IN_PLACE -- Performing Test MPI_IN_PLACE_COMPILE_OK -- Performing Test MPI_IN_PLACE_COMPILE_OK - Success -- Checking for MPI_IN_PLACE - yes -- Defaulting to building static libraries -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.1.0", minimum required is "1.5") -- Looking for pthread.h -- Looking for pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.2.11") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - AMD -- Detected build CPU brand - AMD Opteron 23xx (Gen 3 Class Opteron) -- Detected build CPU family - 16 -- Detected build CPU model - 2 -- Detected build CPU stepping - 3 -- Detected build CPU features - aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdrnd sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Disabling RDTSCP support -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - present -- Performing Test C_msse2_FLAG_ACCEPTED -- Performing Test C_msse2_FLAG_ACCEPTED - Success -- Performing Test C_msse2_COMPILE_WORKS -- Performing Test C_msse2_COMPILE_WORKS - Success -- Performing Test CXX_msse2_FLAG_ACCEPTED -- Performing Test CXX_msse2_FLAG_ACCEPTED - Success -- Performing Test CXX_msse2_COMPILE_WORKS -- Performing Test CXX_msse2_COMPILE_WORKS - Success -- Enabling SSE2 SIMD instructions using CXX flags: -msse2 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- pkg-config could not detect fftw3f, trying generic detection -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- A library with LAPACK API found. -- Checking for dlopen -- Performing Test HAVE_DLOPEN -- Performing Test HAVE_DLOPEN - Success -- Checking for dlopen - found -- GROMACS only supports plugins in a build that uses shared libraries, which can be disabled for various reasons. BUILD_SHARED_LIBS=on and a toolchain that supports dynamic linking is required. (Hint: GMX_PREFER_STATIC_LIBS and GMX_BUILD_MDRUN_ONLY can influence the default BUILD_SHARED_LIBS, so if you need plugins, reconsider those choices.) -- Not using dynamic plugins (e.g VMD-supported file formats) -- Using manually set binary suffix: "_mpi.openmpi" -- Using manually set library suffix: "_mpi.openmpi" -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION - Success -- Performing Test HAS_NO_REDUNDANT_MOVE -- Performing Test HAS_NO_REDUNDANT_MOVE - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_DECL_IN_SOURCE -- Performing Test HAS_DECL_IN_SOURCE - Failed -- Performing Test HAS_NO_CLASS_MEMACCESS -- Performing Test HAS_NO_CLASS_MEMACCESS - Success -- Check if the system is big endian -- Searching 16 bit integer -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for inttypes.h -- Looking for inttypes.h - found -- Configuring done -- Generating done -- Build files have been written to: /<>/build/openmpi (mkdir -p build/openmpi-dp; cd build/openmpi-dp; CC=/usr/bin/mpicc.openmpi CXX=/usr/bin/mpicxx.openmpi cmake \ /<> -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_VERSION_STRING_OF_FORK="Ubuntu-2020-2" -DGMX_GIT_VERSION_INFO=OFF -DGMX_SIMD=SSE2 -DGMX_MPI=ON -DGMX_X11=OFF -DGMX_DEFAULT_SUFFIX=OFF -DCMAKE_EXE_LINKER_FLAGS="-L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed" -DMPIEXEC="/usr/bin/mpiexec.openmpi" -DGMX_BUILD_MDRUN_ONLY=ON -DGMX_DOUBLE=ON -DGMX_BINARY_SUFFIX="_mpi_d.openmpi" -DGMX_LIBS_SUFFIX="_mpi_d.openmpi") -- The C compiler identification is GNU 9.2.1 -- The CXX compiler identification is GNU 9.2.1 -- Check for working C compiler: /usr/bin/mpicc.openmpi -- Check for working C compiler: /usr/bin/mpicc.openmpi -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Detecting C compile features -- Detecting C compile features - done -- Check for working CXX compiler: /usr/bin/mpicxx.openmpi -- Check for working CXX compiler: /usr/bin/mpicxx.openmpi -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Detecting CXX compile features -- Detecting CXX compile features - done CMake Warning at cmake/gmxManageGPU.cmake:53 (message): GPU acceleration is not available in double precision, disabled! Call Stack (most recent call first): CMakeLists.txt:216 (include) -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- Check if the system is big endian -- Searching 16 bit integer -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of unsigned short -- Check size of unsigned short - done -- Using unsigned short -- Check if the system is big endian - little endian -- MPI is not compatible with thread-MPI. Disabling thread-MPI. -- Checking for MPI_IN_PLACE -- Performing Test MPI_IN_PLACE_COMPILE_OK -- Performing Test MPI_IN_PLACE_COMPILE_OK - Success -- Checking for MPI_IN_PLACE - yes -- Defaulting to building static libraries -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.1.0", minimum required is "1.5") -- Looking for pthread.h -- Looking for pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Found ZLIB: /usr/lib/x86_64-linux-gnu/libz.so (found version "1.2.11") -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so -- Looking for zlibVersion in /usr/lib/x86_64-linux-gnu/libz.so - found -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - AMD -- Detected build CPU brand - AMD Opteron 23xx (Gen 3 Class Opteron) -- Detected build CPU family - 16 -- Detected build CPU model - 2 -- Detected build CPU stepping - 3 -- Detected build CPU features - aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdrnd sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Disabling RDTSCP support -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - present -- Performing Test C_msse2_FLAG_ACCEPTED -- Performing Test C_msse2_FLAG_ACCEPTED - Success -- Performing Test C_msse2_COMPILE_WORKS -- Performing Test C_msse2_COMPILE_WORKS - Success -- Performing Test CXX_msse2_FLAG_ACCEPTED -- Performing Test CXX_msse2_FLAG_ACCEPTED - Success -- Performing Test CXX_msse2_COMPILE_WORKS -- Performing Test CXX_msse2_COMPILE_WORKS - Success -- Enabling SSE2 SIMD instructions using CXX flags: -msse2 -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- pkg-config could not detect fftw3, trying generic detection -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3.so - not found -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so -- Looking for fftw_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- A library with LAPACK API found. -- Checking for dlopen -- Performing Test HAVE_DLOPEN -- Performing Test HAVE_DLOPEN - Success -- Checking for dlopen - found -- GROMACS only supports plugins in a build that uses shared libraries, which can be disabled for various reasons. BUILD_SHARED_LIBS=on and a toolchain that supports dynamic linking is required. (Hint: GMX_PREFER_STATIC_LIBS and GMX_BUILD_MDRUN_ONLY can influence the default BUILD_SHARED_LIBS, so if you need plugins, reconsider those choices.) -- Not using dynamic plugins (e.g VMD-supported file formats) -- Using manually set binary suffix: "_mpi_d.openmpi" -- Using manually set library suffix: "_mpi_d.openmpi" -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION - Success -- Performing Test HAS_NO_REDUNDANT_MOVE -- Performing Test HAS_NO_REDUNDANT_MOVE - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_DECL_IN_SOURCE -- Performing Test HAS_DECL_IN_SOURCE - Failed -- Performing Test HAS_NO_CLASS_MEMACCESS -- Performing Test HAS_NO_CLASS_MEMACCESS - Success -- Check if the system is big endian -- Searching 16 bit integer -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for inttypes.h -- Looking for inttypes.h - found -- Configuring done -- Generating done -- Build files have been written to: /<>/build/openmpi-dp touch configure-stamp dh_testdir /usr/bin/make -j4 -C build/basic make[1]: Entering directory '/<>/build/basic' /usr/bin/cmake -S/<> -B/<>/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/basic/CMakeFiles /<>/build/basic/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/basic /<>/build/basic/src/gromacs/selection /<>/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= Scanning dependencies of target lmfit_objlib make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build Scanning dependencies of target scanner make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -std=c++14 -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /<>/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/parser.cpp.o -c /<>/src/gromacs/selection/parser.cpp Scanning dependencies of target tng_io_obj make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /<>/src/external/tng_io/src/compression/bwlzh.c Scanning dependencies of target thread_mpi make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /<>/src/external/thread_mpi/src/errhandler.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_malloc.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /<>/src/external/thread_mpi/src/atomic.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /<>/src/external/thread_mpi/src/lock.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /<>/src/external/thread_mpi/src/pthreads.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/system_error.cpp.o -c /<>/src/external/thread_mpi/src/system_error.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /<>/src/external/thread_mpi/src/alltoall.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /<>/src/external/tng_io/src/compression/bwt.c cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /<>/src/external/thread_mpi/src/p2p_protocol.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /<>/src/external/tng_io/src/compression/coder.c cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /<>/src/external/thread_mpi/src/barrier.cpp make[3]: Leaving directory '/<>/build/basic' cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /<>/src/external/thread_mpi/src/p2p_send_recv.cpp [ 1%] Built target lmfit_objlib cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /<>/src/external/thread_mpi/src/bcast.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /<>/src/external/thread_mpi/src/p2p_wait.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /<>/src/external/thread_mpi/src/collective.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /<>/src/external/tng_io/src/compression/dict.c cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /<>/src/external/tng_io/src/compression/fixpoint.c cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /<>/src/external/thread_mpi/src/profile.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /<>/src/external/tng_io/src/compression/huffman.c cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /<>/src/external/thread_mpi/src/comm.cpp /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/basic /<>/build/basic/src/gromacs/linearalgebra /<>/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= Scanning dependencies of target linearalgebra make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /<>/src/gromacs/linearalgebra/eigensolver.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /<>/src/external/thread_mpi/src/reduce.cpp cd /<>/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /<>/src/gromacs/linearalgebra/gmx_arpack.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /<>/src/external/thread_mpi/src/event.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /<>/src/external/thread_mpi/src/reduce_fast.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /<>/src/external/thread_mpi/src/gather.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /<>/src/external/thread_mpi/src/scatter.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /<>/src/external/thread_mpi/src/group.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_init.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /<>/src/external/tng_io/src/compression/huffmem.c cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /<>/src/external/thread_mpi/src/topology.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /<>/src/external/tng_io/src/compression/lz77.c cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /<>/src/external/tng_io/src/compression/merge_sort.c cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /<>/src/external/tng_io/src/compression/mtf.c cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /<>/src/external/thread_mpi/src/list.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /<>/src/external/thread_mpi/src/type.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /<>/src/external/tng_io/src/compression/rle.c cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /<>/src/external/tng_io/src/compression/tng_compress.c cd /<>/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/scanner.cpp.o -c /<>/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/<>/build/basic' [ 3%] Built target scanner /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/basic /<>/build/basic/src/gromacs/modularsimulator /<>/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= Scanning dependencies of target modularsimulator make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /<>/src/gromacs/modularsimulator/checkpointhelper.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /<>/src/external/tng_io/src/compression/vals16.c cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /<>/src/external/tng_io/src/compression/warnmalloc.c cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /<>/src/external/tng_io/src/compression/widemuldiv.c cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /<>/src/external/tng_io/src/compression/xtc2.c cd /<>/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /<>/src/gromacs/linearalgebra/matrix.cpp cd /<>/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /<>/src/gromacs/linearalgebra/nrjac.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /<>/src/external/thread_mpi/src/scan.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /<>/src/external/thread_mpi/src/numa_malloc.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /<>/src/external/thread_mpi/src/once.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /<>/src/gromacs/modularsimulator/compositesimulatorelement.cpp make[3]: Leaving directory '/<>/build/basic' [ 6%] Built target thread_mpi /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio /<>/build/basic /<>/build/basic/src/gromacs/fileio /<>/build/basic/src/gromacs/fileio/CMakeFiles/vmddlopen.dir/DependInfo.cmake --color= Scanning dependencies of target vmddlopen make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/fileio && /usr/bin/c++ -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/vmddlopen.dir/__/__/external/vmd_molfile/vmddlopen.cpp.o -c /<>/src/external/vmd_molfile/vmddlopen.cpp make[3]: Leaving directory '/<>/build/basic' [ 6%] Built target vmddlopen /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic /<>/build/basic/src/programs /<>/build/basic/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target view_objlib make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/3dview.cpp.o -c /<>/src/programs/view/3dview.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /<>/src/external/tng_io/src/compression/xtc3.c cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /<>/src/gromacs/modularsimulator/computeglobalselement.cpp cd /<>/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /<>/src/gromacs/linearalgebra/sparsematrix.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/buttons.cpp.o -c /<>/src/programs/view/buttons.cpp make[3]: Leaving directory '/<>/build/basic' [ 6%] Built target linearalgebra cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /<>/src/gromacs/modularsimulator/constraintelement.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/dialogs.cpp.o -c /<>/src/programs/view/dialogs.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /<>/src/external/tng_io/src/lib/tng_io.c cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /<>/src/gromacs/modularsimulator/domdechelper.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/fgrid.cpp.o -c /<>/src/programs/view/fgrid.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/energyelement.cpp.o -c /<>/src/gromacs/modularsimulator/energyelement.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/filter.cpp.o -c /<>/src/programs/view/filter.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /<>/src/gromacs/modularsimulator/forceelement.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/logo.cpp.o -c /<>/src/programs/view/logo.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/freeenergyperturbationelement.cpp.o -c /<>/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/manager.cpp.o -c /<>/src/programs/view/manager.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /<>/src/gromacs/modularsimulator/modularsimulator.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /<>/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/molps.cpp.o -c /<>/src/programs/view/molps.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /<>/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/nleg.cpp.o -c /<>/src/programs/view/nleg.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/nmol.cpp.o -c /<>/src/programs/view/nmol.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /<>/src/gromacs/modularsimulator/propagator.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/popup.cpp.o -c /<>/src/programs/view/popup.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/pulldown.cpp.o -c /<>/src/programs/view/pulldown.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/view.cpp.o -c /<>/src/programs/view/view.cpp cd /<>/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /<>/src/external/tng_io/src/lib/md5.c make[3]: Leaving directory '/<>/build/basic' [ 8%] Built target tng_io_obj /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic /<>/build/basic/src/programs /<>/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun_objlib make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /<>/src/programs/mdrun/mdrun.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/x11.cpp.o -c /<>/src/programs/view/x11.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/shellfcelement.cpp.o -c /<>/src/gromacs/modularsimulator/shellfcelement.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xdlg.cpp.o -c /<>/src/programs/view/xdlg.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /<>/src/gromacs/modularsimulator/signallers.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /<>/src/programs/mdrun/nonbonded_bench.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o -c /<>/src/programs/view/xdlghi.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /<>/src/gromacs/modularsimulator/statepropagatordata.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o -c /<>/src/programs/view/xdlgitem.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xmb.cpp.o -c /<>/src/programs/view/xmb.cpp make[3]: Leaving directory '/<>/build/basic' [ 8%] Built target mdrun_objlib cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /<>/src/gromacs/modularsimulator/topologyholder.cpp cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xutil.cpp.o -c /<>/src/programs/view/xutil.cpp cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /<>/src/gromacs/modularsimulator/trajectoryelement.cpp make[3]: Leaving directory '/<>/build/basic' [ 9%] Built target view_objlib cd /<>/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/vrescalethermostat.cpp.o -c /<>/src/gromacs/modularsimulator/vrescalethermostat.cpp make[3]: Leaving directory '/<>/build/basic' [ 11%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/<>/build/basic/VersionInfo.cmake -D VERSION_CMAKEIN=/<>/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /<>/cmake/gmxConfigureVersionInfo.cmake cd /<>/build/basic/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= Scanning dependencies of target libgromacs make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /<>/src/gromacs/utility/alignedallocator.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /<>/src/gromacs/utility/any.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /<>/src/gromacs/utility/basenetwork.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /<>/src/gromacs/utility/baseversion.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /<>/src/gromacs/utility/binaryinformation.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /<>/src/gromacs/utility/compare.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /<>/src/gromacs/utility/coolstuff.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /<>/src/gromacs/utility/cstringutil.cpp cd /<>/build/basic/src/gromacs 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /<>/src/gromacs/utility/directoryenumerator.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /<>/src/gromacs/utility/errorcodes.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /<>/src/gromacs/utility/errorformat.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /<>/src/gromacs/utility/exceptions.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /<>/src/gromacs/utility/fatalerror.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /<>/src/gromacs/utility/fileredirector.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /<>/src/gromacs/utility/filestream.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /<>/src/gromacs/utility/futil.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /<>/src/gromacs/utility/gmxassert.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /<>/src/gromacs/utility/init.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /<>/src/gromacs/utility/keyvaluetree.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/keyvaluetreetransform.cpp.o -c /<>/src/gromacs/utility/keyvaluetreetransform.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/path.cpp.o -c /<>/src/gromacs/utility/path.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /<>/src/gromacs/utility/programcontext.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /<>/src/gromacs/utility/strdb.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /<>/src/gromacs/utility/stringstream.cpp 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CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref.cpp.o -c /<>/src/gromacs/nbnxm/kernels_reference/kernel_ref.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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-I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp 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-Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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-DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 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-Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_prune.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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-Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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-DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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-DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm_geometry.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm_setup.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -c /<>/src/gromacs/nbnxm/pairlist.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -c /<>/src/gromacs/nbnxm/pairlistset.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -c /<>/src/gromacs/commandline/cmdlinehelpcontext.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -c /<>/src/gromacs/commandline/viewit.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -c /<>/src/gromacs/domdec/cellsizes.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/collect.cpp.o -c /<>/src/gromacs/domdec/collect.cpp cd 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/domdec_setup.cpp.o -c /<>/src/gromacs/domdec/domdec_setup.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/redistribute.cpp.o -c /<>/src/gromacs/domdec/redistribute.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/utility.cpp.o -c /<>/src/gromacs/domdec/utility.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/math/functions.cpp.o -c /<>/src/gromacs/math/functions.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/math/units.cpp.o -c /<>/src/gromacs/math/units.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/math/utilities.cpp.o -c 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/onlinehelp/helpwritercontext.cpp.o -c /<>/src/gromacs/onlinehelp/helpwritercontext.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/pbcutil/mshift.cpp.o -c /<>/src/gromacs/pbcutil/mshift.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/pbcutil/pbcenums.cpp.o -c /<>/src/gromacs/pbcutil/pbcenums.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/random/seed.cpp.o -c /<>/src/gromacs/random/seed.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/random/tabulatednormaldistribution.cpp.o -c 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/<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tables/forcetable.cpp.o -c /<>/src/gromacs/tables/forcetable.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tables/quadraticsplinetable.cpp.o -c 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/<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/timing/cyclecounter.cpp.o -c /<>/src/gromacs/timing/cyclecounter.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/timing/wallcycle.cpp.o -c /<>/src/gromacs/timing/wallcycle.cpp cd /<>/build/basic/src/gromacs 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/topology/atomprop.cpp.o -c /<>/src/gromacs/topology/atomprop.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/topology/atoms.cpp.o -c /<>/src/gromacs/topology/atoms.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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-isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/topology/residuetypes.cpp.o -c /<>/src/gromacs/topology/residuetypes.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -c 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/<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/topology/topsort.cpp.o -c /<>/src/gromacs/topology/topsort.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/swap/swapcoords.cpp.o -c /<>/src/gromacs/swap/swapcoords.cpp cd /<>/build/basic/src/gromacs && 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/pulling/output.cpp.o -c /<>/src/gromacs/pulling/output.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/pulling/pull.cpp.o -c /<>/src/gromacs/pulling/pull.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/awh/bias.cpp.o -c /<>/src/gromacs/awh/bias.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/imd/imd.cpp.o -c /<>/src/gromacs/imd/imd.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -c /<>/src/gromacs/imd/imdsocket.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/anadih.cpp.o -c /<>/src/gromacs/gmxana/anadih.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/angle_correction.cpp.o -c /<>/src/gromacs/gmxana/angle_correction.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/binsearch.cpp.o -c /<>/src/gromacs/gmxana/binsearch.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ 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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/dens_filter.cpp.o -c /<>/src/gromacs/gmxana/dens_filter.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -c /<>/src/gromacs/gmxana/dlist.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_analyze.cpp.o -c /<>/src/gromacs/gmxana/gmx_analyze.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_bar.cpp.o -c /<>/src/gromacs/gmxana/gmx_bar.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_bundle.cpp.o -c /<>/src/gromacs/gmxana/gmx_bundle.cpp cd 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_dielectric.cpp.o -c /<>/src/gromacs/gmxana/gmx_dielectric.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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-isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_do_dssp.cpp.o -c /<>/src/gromacs/gmxana/gmx_do_dssp.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -c /<>/src/gromacs/gmxana/gmx_dos.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_dyecoupl.cpp.o -c /<>/src/gromacs/gmxana/gmx_dyecoupl.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_enemat.cpp.o -c /<>/src/gromacs/gmxana/gmx_enemat.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_energy.cpp.o -c /<>/src/gromacs/gmxana/gmx_energy.cpp cd /<>/build/basic/src/gromacs && 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-Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_gyrate.cpp.o -c /<>/src/gromacs/gmxana/gmx_gyrate.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_h2order.cpp.o -c /<>/src/gromacs/gmxana/gmx_h2order.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_hydorder.cpp.o -c /<>/src/gromacs/gmxana/gmx_hydorder.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_mdmat.cpp.o -c /<>/src/gromacs/gmxana/gmx_mdmat.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmtraj.cpp.o -c /<>/src/gromacs/gmxana/gmx_nmtraj.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_order.cpp.o -c /<>/src/gromacs/gmxana/gmx_order.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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-I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_rama.cpp.o -c /<>/src/gromacs/gmxana/gmx_rama.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -c /<>/src/gromacs/gmxana/gmx_rmsf.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_rotacf.cpp.o 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/<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_saltbr.cpp.o -c /<>/src/gromacs/gmxana/gmx_saltbr.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -c /<>/src/gromacs/gmxana/gmx_sans.cpp cd /<>/build/basic/src/gromacs && 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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -c /<>/src/gromacs/gmxana/gmx_sham.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -c /<>/src/gromacs/gmxana/gmx_sigeps.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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/<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_wheel.cpp.o -c /<>/src/gromacs/gmxana/gmx_wheel.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_xpm2ps.cpp.o -c /<>/src/gromacs/gmxana/gmx_xpm2ps.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/hxprops.cpp.o -c /<>/src/gromacs/gmxana/hxprops.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/nrama.cpp.o -c /<>/src/gromacs/gmxana/nrama.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/nsfactor.cpp.o -c /<>/src/gromacs/gmxana/nsfactor.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/sfactor.cpp.o -c /<>/src/gromacs/gmxana/sfactor.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/calch.cpp.o -c /<>/src/gromacs/gmxpreprocess/calch.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/fflibutil.cpp.o -c /<>/src/gromacs/gmxpreprocess/fflibutil.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/hizzie.cpp.o -c /<>/src/gromacs/gmxpreprocess/hizzie.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/pgutil.cpp.o -c /<>/src/gromacs/gmxpreprocess/pgutil.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/correlationfunctions/crosscorr.cpp.o -c /<>/src/gromacs/correlationfunctions/crosscorr.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/statistics/statistics.cpp.o -c /<>/src/gromacs/statistics/statistics.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setatoms.cpp.o -c /<>/src/gromacs/coordinateio/outputadapters/setatoms.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tools/convert_tpr.cpp.o -c /<>/src/gromacs/tools/convert_tpr.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops 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-isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tools/make_ndx.cpp.o -c /<>/src/gromacs/tools/make_ndx.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tools/mk_angndx.cpp.o -c /<>/src/gromacs/tools/mk_angndx.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tools/pme_error.cpp.o -c /<>/src/gromacs/tools/pme_error.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -c /<>/src/gromacs/tools/report_methods.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tools/trjcat.cpp.o -c /<>/src/gromacs/tools/trjcat.cpp cd /<>/build/basic/src/gromacs && 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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -c /<>/src/gromacs/tools/tune_pme.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxlib/conformation_utilities.cpp.o -c /<>/src/gromacs/gmxlib/conformation_utilities.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxlib/network.cpp.o -c /<>/src/gromacs/gmxlib/network.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/boxdeformation.cpp.o -c /<>/src/gromacs/mdlib/boxdeformation.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/calcmu.cpp.o -c /<>/src/gromacs/mdlib/calcmu.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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-isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -c /<>/src/gromacs/mdlib/compute_io.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -c /<>/src/gromacs/mdlib/constr.cpp 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/<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -c /<>/src/gromacs/mdlib/md_support.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /<>/src/gromacs/mdlib/mdatoms.cpp cd 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -c /<>/src/gromacs/mdlib/mdoutf.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -c /<>/src/gromacs/mdlib/membed.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -c /<>/src/gromacs/mdlib/simulationsignal.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -c /<>/src/gromacs/mdlib/stophandler.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -c 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -c /<>/src/gromacs/fft/parallel_3dfft.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /<>/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/options/basicoptions.cpp.o -c /<>/src/gromacs/options/basicoptions.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/options/filenameoptionmanager.cpp.o -c /<>/src/gromacs/options/filenameoptionmanager.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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-isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/options/optionsection.cpp.o -c /<>/src/gromacs/options/optionsection.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/options/optionsvisitor.cpp.o -c 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-isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mimic/communicator.cpp.o -c /<>/src/gromacs/mimic/communicator.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mimic/utilities.cpp.o -c /<>/src/gromacs/mimic/utilities.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /<>/build/basic/src/gromacs/utility/baseversion-gen.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/g96io.cpp.o -c /<>/src/gromacs/fileio/g96io.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/gmxfio_xdr.cpp.o -c /<>/src/gromacs/fileio/gmxfio_xdr.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/groio.cpp.o -c 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-O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -c /<>/src/gromacs/fileio/matio.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/md5.cpp.o -c /<>/src/gromacs/fileio/md5.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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/<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/tpxio.cpp.o -c /<>/src/gromacs/fileio/tpxio.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/trrio.cpp.o -c /<>/src/gromacs/fileio/trrio.cpp cd 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /<>/src/gromacs/fileio/xvgr.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/selection/evaluate.cpp.o -c /<>/src/gromacs/selection/evaluate.cpp cd /<>/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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-fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmx.dir/gmx.cpp.o -c /<>/src/programs/gmx.cpp make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build cd /<>/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmx.dir/legacymodules.cpp.o -c /<>/src/programs/legacymodules.cpp Scanning dependencies of target gmxapi make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/api/cpp/CMakeFiles/gmxapi.dir/build.make src/api/cpp/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -I/<>/build/basic/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -std=c++14 -o CMakeFiles/template.dir/template.cpp.o -c /<>/share/template/template.cpp make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/context.cpp.o -c /<>/src/api/cpp/context.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/exceptions.cpp.o -c /<>/src/api/cpp/exceptions.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/gmxapi.cpp.o -c /<>/src/api/cpp/gmxapi.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/md.cpp.o -c /<>/src/api/cpp/md.cpp cd /<>/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmx.dir/gmx.cpp.o CMakeFiles/gmx.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o CMakeFiles/view_objlib.dir/view/3dview.cpp.o CMakeFiles/view_objlib.dir/view/buttons.cpp.o CMakeFiles/view_objlib.dir/view/dialogs.cpp.o CMakeFiles/view_objlib.dir/view/fgrid.cpp.o CMakeFiles/view_objlib.dir/view/filter.cpp.o CMakeFiles/view_objlib.dir/view/logo.cpp.o CMakeFiles/view_objlib.dir/view/manager.cpp.o CMakeFiles/view_objlib.dir/view/molps.cpp.o CMakeFiles/view_objlib.dir/view/nleg.cpp.o CMakeFiles/view_objlib.dir/view/nmol.cpp.o CMakeFiles/view_objlib.dir/view/popup.cpp.o CMakeFiles/view_objlib.dir/view/pulldown.cpp.o CMakeFiles/view_objlib.dir/view/view.cpp.o CMakeFiles/view_objlib.dir/view/x11.cpp.o CMakeFiles/view_objlib.dir/view/xdlg.cpp.o CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o CMakeFiles/view_objlib.dir/view/xmb.cpp.o CMakeFiles/view_objlib.dir/view/xutil.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.5.0.0 /usr/lib/x86_64-linux-gnu/libX11.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so make[3]: Leaving directory '/<>/build/basic' [ 98%] Built target gmx cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/mdmodule.cpp.o -c /<>/src/api/cpp/mdmodule.cpp cd /<>/build/basic/share/template && /usr/bin/cmake -E cmake_link_script CMakeFiles/template.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/template.dir/template.cpp.o -o ../../bin/template ../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so make[3]: Leaving directory '/<>/build/basic' [ 98%] Built target template cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/mdsignals.cpp.o -c /<>/src/api/cpp/mdsignals.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/session.cpp.o -c /<>/src/api/cpp/session.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/status.cpp.o -c /<>/src/api/cpp/status.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/system.cpp.o -c /<>/src/api/cpp/system.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/version.cpp.o -c /<>/src/api/cpp/version.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/workflow.cpp.o -c /<>/src/api/cpp/workflow.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/tpr.cpp.o -c /<>/src/api/cpp/tpr.cpp cd /<>/build/basic/src/api/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed -shared -Wl,-soname,libgmxapi.so.0 -o ../../../lib/libgmxapi.so.0.1.0 CMakeFiles/gmxapi.dir/context.cpp.o CMakeFiles/gmxapi.dir/exceptions.cpp.o CMakeFiles/gmxapi.dir/gmxapi.cpp.o CMakeFiles/gmxapi.dir/md.cpp.o CMakeFiles/gmxapi.dir/mdmodule.cpp.o CMakeFiles/gmxapi.dir/mdsignals.cpp.o CMakeFiles/gmxapi.dir/session.cpp.o CMakeFiles/gmxapi.dir/status.cpp.o CMakeFiles/gmxapi.dir/system.cpp.o CMakeFiles/gmxapi.dir/version.cpp.o CMakeFiles/gmxapi.dir/workflow.cpp.o CMakeFiles/gmxapi.dir/tpr.cpp.o ../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so cd /<>/build/basic/src/api/cpp && /usr/bin/cmake -E cmake_symlink_library ../../../lib/libgmxapi.so.0.1.0 ../../../lib/libgmxapi.so.0 ../../../lib/libgmxapi.so make[3]: Leaving directory '/<>/build/basic' [100%] Built target gmxapi make[2]: Leaving directory '/<>/build/basic' /usr/bin/cmake -E cmake_progress_start /<>/build/basic/CMakeFiles 0 make[1]: Leaving directory '/<>/build/basic' /usr/bin/make -j4 -C build/basic-dp make[1]: Entering directory '/<>/build/basic-dp' /usr/bin/cmake -S/<> -B/<>/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/basic-dp/CMakeFiles /<>/build/basic-dp/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/selection /<>/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= Scanning dependencies of target scanner make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/parser.cpp.o -c /<>/src/gromacs/selection/parser.cpp Scanning dependencies of target lmfit_objlib Scanning dependencies of target tng_io_obj Scanning dependencies of target thread_mpi make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/<>/build/basic-dp' make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -std=c++14 -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /<>/src/external/lmfit/lmmin.cpp /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /<>/src/external/tng_io/src/compression/bwlzh.c make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /<>/src/external/thread_mpi/src/errhandler.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_malloc.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /<>/src/external/thread_mpi/src/atomic.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /<>/src/external/thread_mpi/src/lock.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /<>/src/external/thread_mpi/src/pthreads.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/system_error.cpp.o -c /<>/src/external/thread_mpi/src/system_error.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /<>/src/external/thread_mpi/src/alltoall.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /<>/src/external/tng_io/src/compression/bwt.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /<>/src/external/thread_mpi/src/p2p_protocol.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /<>/src/external/tng_io/src/compression/coder.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /<>/src/external/thread_mpi/src/barrier.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /<>/src/external/thread_mpi/src/p2p_send_recv.cpp make[3]: Leaving directory '/<>/build/basic-dp' [ 1%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/linearalgebra /<>/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= Scanning dependencies of target linearalgebra make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /<>/src/gromacs/linearalgebra/eigensolver.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /<>/src/external/thread_mpi/src/bcast.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /<>/src/external/tng_io/src/compression/dict.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /<>/src/external/thread_mpi/src/p2p_wait.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /<>/src/external/tng_io/src/compression/fixpoint.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /<>/src/external/tng_io/src/compression/huffman.c cd /<>/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /<>/src/gromacs/linearalgebra/gmx_arpack.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /<>/src/external/thread_mpi/src/collective.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /<>/src/external/thread_mpi/src/profile.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /<>/src/external/thread_mpi/src/comm.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /<>/src/external/thread_mpi/src/reduce.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /<>/src/external/thread_mpi/src/event.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /<>/src/external/thread_mpi/src/reduce_fast.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /<>/src/external/thread_mpi/src/gather.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /<>/src/external/thread_mpi/src/scatter.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /<>/src/external/tng_io/src/compression/huffmem.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /<>/src/external/thread_mpi/src/group.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_init.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /<>/src/external/tng_io/src/compression/lz77.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /<>/src/external/tng_io/src/compression/merge_sort.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /<>/src/external/tng_io/src/compression/mtf.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /<>/src/external/thread_mpi/src/topology.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /<>/src/external/thread_mpi/src/list.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /<>/src/external/thread_mpi/src/type.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /<>/src/external/tng_io/src/compression/rle.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /<>/src/external/tng_io/src/compression/tng_compress.c cd /<>/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/scanner.cpp.o -c /<>/src/gromacs/selection/scanner.cpp cd /<>/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /<>/src/gromacs/linearalgebra/matrix.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /<>/src/external/tng_io/src/compression/vals16.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /<>/src/external/tng_io/src/compression/warnmalloc.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /<>/src/external/tng_io/src/compression/widemuldiv.c cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /<>/src/external/tng_io/src/compression/xtc2.c cd /<>/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /<>/src/gromacs/linearalgebra/nrjac.cpp make[3]: Leaving directory '/<>/build/basic-dp' [ 3%] Built target scanner /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/modularsimulator /<>/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= Scanning dependencies of target modularsimulator make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /<>/src/gromacs/modularsimulator/checkpointhelper.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /<>/src/external/thread_mpi/src/scan.cpp cd /<>/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /<>/src/gromacs/linearalgebra/sparsematrix.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /<>/src/external/thread_mpi/src/numa_malloc.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /<>/src/external/thread_mpi/src/once.cpp make[3]: Leaving directory '/<>/build/basic-dp' [ 6%] Built target thread_mpi /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/fileio /<>/build/basic-dp/src/gromacs/fileio/CMakeFiles/vmddlopen.dir/DependInfo.cmake --color= Scanning dependencies of target vmddlopen make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/fileio && /usr/bin/c++ -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/vmddlopen.dir/__/__/external/vmd_molfile/vmddlopen.cpp.o -c /<>/src/external/vmd_molfile/vmddlopen.cpp make[3]: Leaving directory '/<>/build/basic-dp' [ 6%] Built target linearalgebra /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic-dp /<>/build/basic-dp/src/programs /<>/build/basic-dp/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic-dp' [ 6%] Built target vmddlopen /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic-dp /<>/build/basic-dp/src/programs /<>/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target view_objlib make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/3dview.cpp.o -c /<>/src/programs/view/3dview.cpp Scanning dependencies of target mdrun_objlib make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /<>/src/programs/mdrun/mdrun.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /<>/src/external/tng_io/src/compression/xtc3.c cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /<>/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/buttons.cpp.o -c /<>/src/programs/view/buttons.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /<>/src/gromacs/modularsimulator/computeglobalselement.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/dialogs.cpp.o -c /<>/src/programs/view/dialogs.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /<>/src/programs/mdrun/nonbonded_bench.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/fgrid.cpp.o -c /<>/src/programs/view/fgrid.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /<>/src/external/tng_io/src/lib/tng_io.c cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/filter.cpp.o -c /<>/src/programs/view/filter.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /<>/src/gromacs/modularsimulator/constraintelement.cpp make[3]: Leaving directory '/<>/build/basic-dp' [ 6%] Built target mdrun_objlib cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/logo.cpp.o -c /<>/src/programs/view/logo.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/manager.cpp.o -c /<>/src/programs/view/manager.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/molps.cpp.o -c /<>/src/programs/view/molps.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /<>/src/gromacs/modularsimulator/domdechelper.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/nleg.cpp.o -c /<>/src/programs/view/nleg.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/nmol.cpp.o -c /<>/src/programs/view/nmol.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/popup.cpp.o -c /<>/src/programs/view/popup.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/energyelement.cpp.o -c /<>/src/gromacs/modularsimulator/energyelement.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/pulldown.cpp.o -c /<>/src/programs/view/pulldown.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/view.cpp.o -c /<>/src/programs/view/view.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/x11.cpp.o -c /<>/src/programs/view/x11.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xdlg.cpp.o -c /<>/src/programs/view/xdlg.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o -c /<>/src/programs/view/xdlghi.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o -c /<>/src/programs/view/xdlgitem.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xmb.cpp.o -c /<>/src/programs/view/xmb.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /<>/src/gromacs/modularsimulator/forceelement.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/view_objlib.dir/view/xutil.cpp.o -c /<>/src/programs/view/xutil.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/freeenergyperturbationelement.cpp.o -c /<>/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp make[3]: Leaving directory '/<>/build/basic-dp' [ 8%] Built target view_objlib cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /<>/src/gromacs/modularsimulator/modularsimulator.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /<>/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /<>/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/basic-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /<>/src/external/tng_io/src/lib/md5.c cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /<>/src/gromacs/modularsimulator/propagator.cpp make[3]: Leaving directory '/<>/build/basic-dp' [ 9%] Built target tng_io_obj cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/shellfcelement.cpp.o -c /<>/src/gromacs/modularsimulator/shellfcelement.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /<>/src/gromacs/modularsimulator/signallers.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /<>/src/gromacs/modularsimulator/statepropagatordata.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /<>/src/gromacs/modularsimulator/topologyholder.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /<>/src/gromacs/modularsimulator/trajectoryelement.cpp cd /<>/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/vrescalethermostat.cpp.o -c /<>/src/gromacs/modularsimulator/vrescalethermostat.cpp make[3]: Leaving directory '/<>/build/basic-dp' [ 11%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/<>/build/basic-dp/VersionInfo.cmake -D VERSION_CMAKEIN=/<>/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /<>/cmake/gmxConfigureVersionInfo.cmake cd /<>/build/basic-dp/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= Scanning dependencies of target libgromacs make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /<>/src/gromacs/utility/alignedallocator.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /<>/src/gromacs/utility/any.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /<>/src/gromacs/utility/basenetwork.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /<>/src/gromacs/utility/baseversion.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /<>/src/gromacs/utility/binaryinformation.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /<>/src/gromacs/utility/compare.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /<>/src/gromacs/utility/coolstuff.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /<>/src/gromacs/utility/directoryenumerator.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /<>/src/gromacs/utility/exceptions.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /<>/src/gromacs/utility/filestream.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -c /<>/src/gromacs/utility/smalloc.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /<>/src/gromacs/utility/stringstream.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /<>/src/gromacs/utility/textreader.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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-DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem 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-DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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-Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_prune.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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-DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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-DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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/<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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-Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/gromacs/commandline/filenm.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/pargs.cpp.o -c /<>/src/gromacs/commandline/pargs.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/shellcompletions.cpp.o -c /<>/src/gromacs/commandline/shellcompletions.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/viewit.cpp.o -c /<>/src/gromacs/commandline/viewit.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/atomdistribution.cpp.o -c /<>/src/gromacs/domdec/atomdistribution.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/box.cpp.o -c /<>/src/gromacs/domdec/box.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/cellsizes.cpp.o -c /<>/src/gromacs/domdec/cellsizes.cpp 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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/domdec.cpp.o -c /<>/src/gromacs/domdec/domdec.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/domdec_constraints.cpp.o -c /<>/src/gromacs/domdec/domdec_constraints.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/ga2la.cpp.o -c /<>/src/gromacs/domdec/ga2la.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/domdec/localatomsetdata.cpp.o -c /<>/src/gromacs/domdec/localatomsetdata.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/math/units.cpp.o -c /<>/src/gromacs/math/units.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/math/utilities.cpp.o -c 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/<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/topology/symtab.cpp.o -c /<>/src/gromacs/topology/symtab.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/topology/topology.cpp.o -c 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/awh/biaswriter.cpp.o -c /<>/src/gromacs/awh/biaswriter.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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-isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/dlist.cpp.o -c /<>/src/gromacs/gmxana/dlist.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_anaeig.cpp.o -c /<>/src/gromacs/gmxana/gmx_anaeig.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_awh.cpp.o -c /<>/src/gromacs/gmxana/gmx_awh.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_do_dssp.cpp.o -c /<>/src/gromacs/gmxana/gmx_do_dssp.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_potential.cpp.o -c /<>/src/gromacs/gmxana/gmx_potential.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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-DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_rms.cpp.o -c /<>/src/gromacs/gmxana/gmx_rms.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsdist.cpp.o -c /<>/src/gromacs/gmxana/gmx_rmsdist.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_rmsf.cpp.o -c /<>/src/gromacs/gmxana/gmx_rmsf.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H 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-I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_sans.cpp.o -c /<>/src/gromacs/gmxana/gmx_sans.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_saxs.cpp.o -c /<>/src/gromacs/gmxana/gmx_saxs.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -c /<>/src/gromacs/gmxana/gmx_sham.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_sigeps.cpp.o -c /<>/src/gromacs/gmxana/gmx_sigeps.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxana/gmx_spol.cpp.o -c /<>/src/gromacs/gmxana/gmx_spol.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/add_par.cpp.o -c /<>/src/gromacs/gmxpreprocess/add_par.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/editconf.cpp.o -c /<>/src/gromacs/gmxpreprocess/editconf.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/gen_maxwell_velocities.cpp.o -c /<>/src/gromacs/gmxpreprocess/gen_maxwell_velocities.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/genhydro.cpp.o -c /<>/src/gromacs/gmxpreprocess/genhydro.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/gmxcpp.cpp.o -c /<>/src/gromacs/gmxpreprocess/gmxcpp.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/hackblock.cpp.o -c /<>/src/gromacs/gmxpreprocess/hackblock.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/readpull.cpp.o -c /<>/src/gromacs/gmxpreprocess/readpull.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/solvate.cpp.o -c /<>/src/gromacs/gmxpreprocess/solvate.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxpreprocess/tomorse.cpp.o -c /<>/src/gromacs/gmxpreprocess/tomorse.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/coordinateio/outputadapters/setstarttime.cpp.o -c /<>/src/gromacs/coordinateio/outputadapters/setstarttime.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysismodule.cpp.o -c /<>/src/gromacs/trajectoryanalysis/analysismodule.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/trajectoryanalysis/analysissettings.cpp.o -c /<>/src/gromacs/trajectoryanalysis/analysissettings.cpp cd /<>/build/basic-dp/src/gromacs && 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/trajectoryanalysis/modules/pairdist.cpp.o -c /<>/src/gromacs/trajectoryanalysis/modules/pairdist.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tools/report_methods.cpp.o -c /<>/src/gromacs/tools/report_methods.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/tools/tune_pme.cpp.o -c /<>/src/gromacs/tools/tune_pme.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_orca.cpp.o -c /<>/src/gromacs/mdlib/qm_orca.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qmmm.cpp.o 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -c /<>/src/gromacs/ewald/pme_only.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -c /<>/src/gromacs/gpu_utils/gpu_utils.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_testutils.cpp.o -c 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-isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/hardware/detecthardware.cpp.o -c /<>/src/gromacs/hardware/detecthardware.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/hardware/gpu_hw_info.cpp.o -c 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/<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/hardware/printhardware.cpp.o -c /<>/src/gromacs/hardware/printhardware.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/hardware/identifyavx512fmaunits.cpp.o -c 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/<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdrun/legacysimulator.cpp.o -c /<>/src/gromacs/mdrun/legacysimulator.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdrun/md.cpp.o -c 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/<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdrun/mimic.cpp.o -c /<>/src/gromacs/mdrun/mimic.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdrun/minimize.cpp.o -c /<>/src/gromacs/mdrun/minimize.cpp cd /<>/build/basic-dp/src/gromacs && 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /<>/src/gromacs/mdrunutility/handlerestart.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /<>/src/gromacs/mdrunutility/printtime.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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-I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/options/behaviorcollection.cpp.o -c /<>/src/gromacs/options/behaviorcollection.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC 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-I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/options/options.cpp.o -c /<>/src/gromacs/options/options.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/options/optionsvisitor.cpp.o -c /<>/src/gromacs/options/optionsvisitor.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/restraint/manager.cpp.o -c /<>/src/gromacs/restraint/manager.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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-I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /<>/src/gromacs/fileio/confio.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -c /<>/src/gromacs/fileio/filetypes.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/gmxfio.cpp.o -c /<>/src/gromacs/fileio/gmxfio.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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-isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/libxdrf.cpp.o -c /<>/src/gromacs/fileio/libxdrf.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/matio.cpp.o -c 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/trxio.cpp.o -c /<>/src/gromacs/fileio/trxio.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast 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/<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/xvgr.cpp.o -c /<>/src/gromacs/fileio/xvgr.cpp cd /<>/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/basic-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/selection/centerofmass.cpp.o -c 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o /usr/lib/x86_64-linux-gnu/libhwloc.so -ldl -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so -lpthread -lm /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/liblapack.so -lpthread -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so cd /<>/build/basic-dp/src/gromacs && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgromacs_d.so.5.0.0 ../../lib/libgromacs_d.so.5 ../../lib/libgromacs_d.so make[3]: Leaving directory '/<>/build/basic-dp' [ 96%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend /usr/bin/make -f src/api/cpp/CMakeFiles/gmxapi.dir/build.make src/api/cpp/CMakeFiles/gmxapi.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/share/template /<>/build/basic-dp /<>/build/basic-dp/share/template /<>/build/basic-dp/share/template/CMakeFiles/template.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic-dp /<>/build/basic-dp/src/programs /<>/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp /<>/build/basic-dp /<>/build/basic-dp/src/api/cpp /<>/build/basic-dp/src/api/cpp/CMakeFiles/gmxapi.dir/DependInfo.cmake --color= Scanning dependencies of target gmx make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build Scanning dependencies of target template make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmx.dir/gmx.cpp.o -c /<>/src/programs/gmx.cpp make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/share/template && /usr/bin/c++ -DGMX_DOUBLE=1 -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -std=c++14 -o CMakeFiles/template.dir/template.cpp.o -c /<>/share/template/template.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmx.dir/legacymodules.cpp.o -c /<>/src/programs/legacymodules.cpp Scanning dependencies of target gmxapi make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/api/cpp/CMakeFiles/gmxapi.dir/build.make src/api/cpp/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/context.cpp.o -c /<>/src/api/cpp/context.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/exceptions.cpp.o -c /<>/src/api/cpp/exceptions.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/gmxapi.cpp.o -c /<>/src/api/cpp/gmxapi.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/md.cpp.o -c /<>/src/api/cpp/md.cpp cd /<>/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmx.dir/gmx.cpp.o CMakeFiles/gmx.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o CMakeFiles/view_objlib.dir/view/3dview.cpp.o CMakeFiles/view_objlib.dir/view/buttons.cpp.o CMakeFiles/view_objlib.dir/view/dialogs.cpp.o CMakeFiles/view_objlib.dir/view/fgrid.cpp.o CMakeFiles/view_objlib.dir/view/filter.cpp.o CMakeFiles/view_objlib.dir/view/logo.cpp.o CMakeFiles/view_objlib.dir/view/manager.cpp.o CMakeFiles/view_objlib.dir/view/molps.cpp.o CMakeFiles/view_objlib.dir/view/nleg.cpp.o CMakeFiles/view_objlib.dir/view/nmol.cpp.o CMakeFiles/view_objlib.dir/view/popup.cpp.o CMakeFiles/view_objlib.dir/view/pulldown.cpp.o CMakeFiles/view_objlib.dir/view/view.cpp.o CMakeFiles/view_objlib.dir/view/x11.cpp.o CMakeFiles/view_objlib.dir/view/xdlg.cpp.o CMakeFiles/view_objlib.dir/view/xdlghi.cpp.o CMakeFiles/view_objlib.dir/view/xdlgitem.cpp.o CMakeFiles/view_objlib.dir/view/xmb.cpp.o CMakeFiles/view_objlib.dir/view/xutil.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.5.0.0 /usr/lib/x86_64-linux-gnu/libX11.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so make[3]: Leaving directory '/<>/build/basic-dp' [ 98%] Built target gmx cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/mdmodule.cpp.o -c /<>/src/api/cpp/mdmodule.cpp cd /<>/build/basic-dp/share/template && /usr/bin/cmake -E cmake_link_script CMakeFiles/template.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/template.dir/template.cpp.o -o ../../bin/template ../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so make[3]: Leaving directory '/<>/build/basic-dp' [ 98%] Built target template cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/mdsignals.cpp.o -c /<>/src/api/cpp/mdsignals.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/session.cpp.o -c /<>/src/api/cpp/session.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/status.cpp.o -c /<>/src/api/cpp/status.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/system.cpp.o -c /<>/src/api/cpp/system.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/version.cpp.o -c /<>/src/api/cpp/version.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/workflow.cpp.o -c /<>/src/api/cpp/workflow.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -Dgmxapi_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi.dir/tpr.cpp.o -c /<>/src/api/cpp/tpr.cpp cd /<>/build/basic-dp/src/api/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed -shared -Wl,-soname,libgmxapi.so.0 -o ../../../lib/libgmxapi.so.0.1.0 CMakeFiles/gmxapi.dir/context.cpp.o CMakeFiles/gmxapi.dir/exceptions.cpp.o CMakeFiles/gmxapi.dir/gmxapi.cpp.o CMakeFiles/gmxapi.dir/md.cpp.o CMakeFiles/gmxapi.dir/mdmodule.cpp.o CMakeFiles/gmxapi.dir/mdsignals.cpp.o CMakeFiles/gmxapi.dir/session.cpp.o CMakeFiles/gmxapi.dir/status.cpp.o CMakeFiles/gmxapi.dir/system.cpp.o CMakeFiles/gmxapi.dir/version.cpp.o CMakeFiles/gmxapi.dir/workflow.cpp.o CMakeFiles/gmxapi.dir/tpr.cpp.o ../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so cd /<>/build/basic-dp/src/api/cpp && /usr/bin/cmake -E cmake_symlink_library ../../../lib/libgmxapi.so.0.1.0 ../../../lib/libgmxapi.so.0 ../../../lib/libgmxapi.so make[3]: Leaving directory '/<>/build/basic-dp' [100%] Built target gmxapi make[2]: Leaving directory '/<>/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /<>/build/basic-dp/CMakeFiles 0 make[1]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -j4 -C build/basic tests make[1]: Entering directory '/<>/build/basic' /usr/bin/cmake -S/<> -B/<>/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests make[2]: Entering directory '/<>/build/basic' /usr/bin/cmake -S/<> -B/<>/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/basic/CMakeFiles 82 /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/<>/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/basic /<>/build/basic/src/gromacs/selection /<>/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/<>/build/basic' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/<>/build/basic' make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/<>/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/<>/build/basic' make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/<>/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/<>/build/basic' make[4]: Entering directory '/<>/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/<>/build/basic' [ 1%] Built target scanner /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend [ 2%] Built target lmfit_objlib [ 3%] Built target tng_io_obj /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend [ 6%] Built target thread_mpi make[4]: Entering directory '/<>/build/basic' /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/depend /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/depend cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/basic /<>/build/basic/src/gromacs/linearalgebra /<>/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio /<>/build/basic /<>/build/basic/src/gromacs/fileio /<>/build/basic/src/gromacs/fileio/CMakeFiles/vmddlopen.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googletest /<>/build/basic /<>/build/basic/src/external/googletest/googlemock/gtest /<>/build/basic/src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/basic /<>/build/basic/src/gromacs/modularsimulator /<>/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build make[4]: Entering directory '/<>/build/basic' make[4]: Nothing to be done for 'src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build'. make[4]: Leaving directory '/<>/build/basic' Scanning dependencies of target gtest make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Leaving directory '/<>/build/basic' make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/external/googletest/googlemock/gtest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -Dgtest_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/external/googletest/googletest/include -I/<>/src/external/googletest/googletest -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++14 -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /<>/src/external/googletest/googletest/src/gtest-all.cc /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build [ 6%] Built target vmddlopen /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/<>/build/basic' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/<>/build/basic' make[4]: Entering directory '/<>/build/basic' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/<>/build/basic' make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic /<>/build/basic/src/programs /<>/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= [ 7%] Built target modularsimulator [ 7%] Built target linearalgebra /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/<>/build/basic' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/<>/build/basic' [ 7%] Built target mdrun_objlib make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make 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/<>/build/basic/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake --color= Scanning dependencies of target gmock make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/external/googletest/googlemock && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/<>/build/basic/src -I/<>/src -I/<>/src/external/googletest/googlemock/include -I/<>/src/external/googletest/googlemock -I/<>/src/external/googletest/googletest -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -std=c++14 -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /<>/src/external/googletest/googlemock/src/gmock-all.cc cd /<>/build/basic/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed -shared -Wl,-soname,libgmock.so -o ../../../../lib/libgmock.so CMakeFiles/gmock.dir/src/gmock-all.cc.o -lpthread ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 71%] Built target gmock /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils /<>/build/basic /<>/build/basic/src/testutils /<>/build/basic/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake --color= Scanning dependencies of target testutils make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /<>/src/testutils/cmdlinetest.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/conftest.cpp.o -c /<>/src/testutils/conftest.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /<>/src/testutils/filematchers.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/interactivetest.cpp.o -c /<>/src/testutils/interactivetest.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/loggertest.cpp.o -c /<>/src/testutils/loggertest.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpi_printer.cpp.o -c /<>/src/testutils/mpi_printer.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpitest.cpp.o -c /<>/src/testutils/mpitest.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata.cpp.o -c /<>/src/testutils/refdata.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata_xml.cpp.o -c /<>/src/testutils/refdata_xml.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/simulationdatabase.cpp.o -c /<>/src/testutils/simulationdatabase.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stdiohelper.cpp.o -c /<>/src/testutils/stdiohelper.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stringtest.cpp.o -c /<>/src/testutils/stringtest.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testasserts.cpp.o -c /<>/src/testutils/testasserts.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfilemanager.cpp.o -c /<>/src/testutils/testfilemanager.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfileredirector.cpp.o -c /<>/src/testutils/testfileredirector.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testinit.cpp.o -c /<>/src/testutils/testinit.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testmatchers.cpp.o -c /<>/src/testutils/testmatchers.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testoptions.cpp.o -c /<>/src/testutils/testoptions.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/textblockmatchers.cpp.o -c /<>/src/testutils/textblockmatchers.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -c /<>/src/testutils/tprfilegenerator.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/xvgtest.cpp.o -c /<>/src/testutils/xvgtest.cpp cd /<>/build/basic/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -c /<>/src/external/tinyxml2/tinyxml2.cpp cd /<>/build/basic/src/testutils && /usr/bin/cmake -P CMakeFiles/testutils.dir/cmake_clean_target.cmake cd /<>/build/basic/src/testutils && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils.dir/link.txt --verbose=1 /usr/bin/ar qc ../../lib/libtestutils.a CMakeFiles/testutils.dir/cmdlinetest.cpp.o CMakeFiles/testutils.dir/conftest.cpp.o CMakeFiles/testutils.dir/filematchers.cpp.o CMakeFiles/testutils.dir/interactivetest.cpp.o CMakeFiles/testutils.dir/loggertest.cpp.o CMakeFiles/testutils.dir/mpi_printer.cpp.o CMakeFiles/testutils.dir/mpitest.cpp.o CMakeFiles/testutils.dir/refdata.cpp.o CMakeFiles/testutils.dir/refdata_xml.cpp.o CMakeFiles/testutils.dir/simulationdatabase.cpp.o CMakeFiles/testutils.dir/stdiohelper.cpp.o CMakeFiles/testutils.dir/stringtest.cpp.o CMakeFiles/testutils.dir/testasserts.cpp.o CMakeFiles/testutils.dir/testfilemanager.cpp.o CMakeFiles/testutils.dir/testfileredirector.cpp.o CMakeFiles/testutils.dir/testinit.cpp.o CMakeFiles/testutils.dir/testmatchers.cpp.o CMakeFiles/testutils.dir/testoptions.cpp.o CMakeFiles/testutils.dir/textblockmatchers.cpp.o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o CMakeFiles/testutils.dir/xvgtest.cpp.o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o /usr/bin/ranlib ../../lib/libtestutils.a make[4]: Leaving directory '/<>/build/basic' [ 73%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic /<>/build/basic/src/programs/mdrun/tests /<>/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/basic /<>/build/basic/src/testutils/tests /<>/build/basic/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/basic /<>/build/basic/src/testutils/tests /<>/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/basic /<>/build/basic/src/gromacs/utility/tests /<>/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target testutils-mpi-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /<>/src/testutils/tests/mpitest.cpp Scanning dependencies of target mdrun_test_infrastructure make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build Scanning dependencies of target utility-mpi-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /<>/src/programs/mdrun/tests/energyreader.cpp make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp Scanning dependencies of target testutils-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /<>/src/testutils/tests/interactivetest.cpp cd /<>/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /<>/src/programs/mdrun/tests/energycomparison.cpp cd /<>/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libgromacs.so.5.0.0 ../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 73%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/basic /<>/build/basic/src/gromacs/utility/tests /<>/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake --color= Scanning dependencies of target utility-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Leaving directory '/<>/build/basic' make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /<>/src/gromacs/utility/tests/alignedallocator.cpp [ 73%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdlib/tests /<>/build/basic /<>/build/basic/src/gromacs/mdlib/tests /<>/build/basic/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdlib-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /<>/src/gromacs/mdlib/tests/calc_verletbuf.cpp cd /<>/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /<>/src/testutils/tests/refdata_tests.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /<>/src/gromacs/mdlib/tests/constr.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /<>/src/programs/mdrun/tests/moduletest.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/mdmodulenotification.cpp.o -c /<>/src/programs/mdrun/tests/mdmodulenotification.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /<>/src/programs/mdrun/tests/terminationhelper.cpp cd /<>/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /<>/src/testutils/tests/testasserts_tests.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /<>/src/programs/mdrun/tests/trajectorycomparison.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /<>/src/gromacs/utility/tests/arrayref.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestdata.cpp cd /<>/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /<>/src/testutils/tests/xvgtest_tests.cpp cd /<>/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestrunners.cpp cd /<>/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-test.dir/interactivetest.cpp.o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libgromacs.so.5.0.0 ../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 74%] Built target testutils-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/applied_forces/tests /<>/build/basic /<>/build/basic/src/gromacs/applied_forces/tests /<>/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target applied_forces-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfitting.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/trajectoryreader.cpp.o -c /<>/src/programs/mdrun/tests/trajectoryreader.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /<>/src/gromacs/mdlib/tests/ebin.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/mdmodulenotification.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectoryreader.cpp.o /usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/<>/build/basic' [ 74%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/listed_forces/tests /<>/build/basic /<>/build/basic/src/gromacs/listed_forces/tests /<>/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target listed_forces-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /<>/src/gromacs/listed_forces/tests/bonded.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /<>/src/gromacs/mdlib/tests/energyoutput.cpp cd /<>/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingoptions.cpp cd /<>/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/listed_forces-test.dir/bonded.cpp.o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 74%] Built target listed_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/basic /<>/build/basic/src/gromacs/onlinehelp/tests /<>/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test-shared make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /<>/src/gromacs/onlinehelp/tests/mock_helptopic.cpp cd /<>/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrog.cpp cd /<>/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /<>/src/gromacs/applied_forces/tests/electricfield.cpp cd /<>/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /<>/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/<>/build/basic' [ 74%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/domdec/tests /<>/build/basic /<>/build/basic/src/gromacs/domdec/tests /<>/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake --color= Scanning dependencies of target domdec-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /<>/src/gromacs/domdec/tests/hashedmap.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestdata.cpp cd /<>/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp cd /<>/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /<>/src/gromacs/domdec/tests/localatomsetmanager.cpp cd /<>/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 75%] Built target applied_forces-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/ewald/tests /<>/build/basic /<>/build/basic/src/gromacs/ewald/tests /<>/build/basic/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake --color= Scanning dependencies of target ewald-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmebsplinetest.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /<>/src/gromacs/mdlib/tests/settle.cpp cd /<>/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/domdec-test.dir/hashedmap.cpp.o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 75%] Built target domdec-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fft/tests /<>/build/basic /<>/build/basic/src/gromacs/fft/tests /<>/build/basic/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake --color= Scanning dependencies of target fft-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/fft.cpp.o -c /<>/src/gromacs/fft/tests/fft.cpp cd /<>/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /<>/src/gromacs/ewald/tests/pmegathertest.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestdata.cpp cd /<>/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fft-test.dir/fft.cpp.o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 76%] Built target fft-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gpu_utils/tests /<>/build/basic /<>/build/basic/src/gromacs/gpu_utils/tests /<>/build/basic/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake --color= Scanning dependencies of target gpu_utils-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/gputest.cpp.o -c /<>/src/gromacs/gpu_utils/tests/gputest.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestrunners.cpp cd /<>/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /<>/src/gromacs/gpu_utils/tests/clfftinitializer.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /<>/src/gromacs/mdlib/tests/shake.cpp cd /<>/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /<>/src/gromacs/gpu_utils/tests/hostallocator.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /<>/src/gromacs/mdlib/tests/simulationsignal.cpp cd /<>/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesolvetest.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /<>/src/gromacs/utility/tests/bitmask32.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroups.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /<>/src/gromacs/utility/tests/bitmask64.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroupscog.cpp cd /<>/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /<>/src/gromacs/utility/tests/bitmask128.cpp cd /<>/build/basic/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o CMakeFiles/mdlib-test.dir/constr.cpp.o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o CMakeFiles/mdlib-test.dir/ebin.cpp.o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o CMakeFiles/mdlib-test.dir/settle.cpp.o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o CMakeFiles/mdlib-test.dir/shake.cpp.o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o CMakeFiles/mdlib-test.dir/updategroups.cpp.o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 78%] Built target mdlib-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/hardware/tests /<>/build/basic /<>/build/basic/src/gromacs/hardware/tests /<>/build/basic/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake --color= Scanning dependencies of target hardware-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /<>/src/gromacs/hardware/tests/hardwaretopology.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /<>/src/gromacs/utility/tests/cstringutil.cpp cd /<>/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /<>/src/gromacs/utility/tests/defaultinitializationallocator.cpp /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 78%] Built target hardware-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/math/tests /<>/build/basic /<>/build/basic/src/gromacs/math/tests /<>/build/basic/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake --color= Scanning dependencies of target math-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /<>/src/gromacs/math/tests/arrayrefwithpadding.cpp cd /<>/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /<>/src/gromacs/gpu_utils/tests/devicetransfers.cpp cd /<>/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /<>/src/gromacs/utility/tests/enumerationhelpers.cpp cd /<>/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /<>/src/gromacs/ewald/tests/pmetestcommon.cpp cd /<>/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gpu_utils-test.dir/gputest.cpp.o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 78%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/basic /<>/build/basic/src/gromacs/mdrunutility/tests /<>/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test-shared make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /<>/src/gromacs/utility/tests/fixedcapacityvector.cpp cd /<>/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o -c /<>/src/gromacs/ewald/tests/testhardwarecontexts.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /<>/src/gromacs/utility/tests/inmemoryserializer.cpp cd /<>/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /<>/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/<>/build/basic' [ 78%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdspan/tests /<>/build/basic /<>/build/basic/src/gromacs/mdspan/tests /<>/build/basic/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake --color= cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /<>/src/gromacs/math/tests/coordinatetransformation.cpp Scanning dependencies of target mdspan-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /<>/src/gromacs/mdspan/tests/accessor_policy.cpp cd /<>/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 78%] Built target ewald-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/basic /<>/build/basic/src/gromacs/onlinehelp/tests /<>/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpformat.cpp cd /<>/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /<>/src/gromacs/mdspan/tests/extents.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreeserializer.cpp cd /<>/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpmanager.cpp cd /<>/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /<>/src/gromacs/mdspan/tests/extensions.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /<>/src/gromacs/math/tests/densityfit.cpp cd /<>/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpwritercontext.cpp cd /<>/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /<>/src/gromacs/mdspan/tests/layouts.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreetransform.cpp cd /<>/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 78%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/options/tests /<>/build/basic /<>/build/basic/src/gromacs/options/tests /<>/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake --color= Scanning dependencies of target options-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /<>/src/gromacs/options/tests/abstractoptionstorage.cpp cd /<>/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /<>/src/gromacs/mdspan/tests/mdspan.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/dofit.cpp.o -c /<>/src/gromacs/math/tests/dofit.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/logger.cpp.o -c /<>/src/gromacs/utility/tests/logger.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /<>/src/gromacs/math/tests/exponentialmovingaverage.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/mutex.cpp.o -c /<>/src/gromacs/utility/tests/mutex.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/functions.cpp.o -c /<>/src/gromacs/math/tests/functions.cpp cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /<>/src/gromacs/options/tests/filenameoption.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/path.cpp.o -c /<>/src/gromacs/utility/tests/path.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /<>/src/gromacs/math/tests/gausstransform.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /<>/src/gromacs/options/tests/filenameoptionmanager.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /<>/src/gromacs/utility/tests/stringutil.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /<>/src/gromacs/math/tests/densityfittingforce.cpp cd /<>/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/option.cpp.o -c /<>/src/gromacs/options/tests/option.cpp cd /<>/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o CMakeFiles/mdspan-test.dir/extents.cpp.o CMakeFiles/mdspan-test.dir/extensions.cpp.o CMakeFiles/mdspan-test.dir/layouts.cpp.o CMakeFiles/mdspan-test.dir/mdspan.cpp.o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 78%] Built target mdspan-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pbcutil/tests /<>/build/basic /<>/build/basic/src/gromacs/pbcutil/tests /<>/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake --color= Scanning dependencies of target pbcutil-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbc.cpp cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /<>/src/gromacs/options/tests/optionsassigner.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /<>/src/gromacs/math/tests/invertmatrix.cpp cd /<>/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbcenums.cpp cd /<>/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/matrix.cpp.o -c /<>/src/gromacs/math/tests/matrix.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /<>/src/gromacs/utility/tests/textreader.cpp cd /<>/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pbcutil-test.dir/pbc.cpp.o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 78%] Built target pbcutil-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/random/tests /<>/build/basic /<>/build/basic/src/gromacs/random/tests /<>/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake --color= Scanning dependencies of target random-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /<>/src/gromacs/random/tests/exponentialdistribution.cpp cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /<>/src/gromacs/random/tests/gammadistribution.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /<>/src/gromacs/math/tests/multidimarray.cpp cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /<>/src/gromacs/random/tests/normaldistribution.cpp cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /<>/src/gromacs/options/tests/repeatingsection.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /<>/src/gromacs/math/tests/paddedvector.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /<>/src/gromacs/utility/tests/textwriter.cpp cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/seed.cpp.o -c /<>/src/gromacs/random/tests/seed.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /<>/src/gromacs/utility/tests/typetraits.cpp cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /<>/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-test.dir/alignedallocator.cpp.o CMakeFiles/utility-test.dir/arrayref.cpp.o CMakeFiles/utility-test.dir/bitmask32.cpp.o CMakeFiles/utility-test.dir/bitmask64.cpp.o CMakeFiles/utility-test.dir/bitmask128.cpp.o CMakeFiles/utility-test.dir/cstringutil.cpp.o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o CMakeFiles/utility-test.dir/logger.cpp.o CMakeFiles/utility-test.dir/mutex.cpp.o CMakeFiles/utility-test.dir/path.cpp.o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o CMakeFiles/utility-test.dir/stringutil.cpp.o CMakeFiles/utility-test.dir/textreader.cpp.o CMakeFiles/utility-test.dir/textwriter.cpp.o CMakeFiles/utility-test.dir/typetraits.cpp.o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /<>/src/gromacs/options/tests/timeunitmanager.cpp make[4]: Leaving directory '/<>/build/basic' [ 80%] Built target utility-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/restraint/tests /<>/build/basic /<>/build/basic/src/gromacs/restraint/tests /<>/build/basic/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake --color= Scanning dependencies of target restraintpotential-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /<>/src/gromacs/restraint/tests/manager.cpp cd /<>/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/restraintpotential-test.dir/manager.cpp.o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 80%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/tables/tests /<>/build/basic /<>/build/basic/src/gromacs/tables/tests /<>/build/basic/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake --color= Scanning dependencies of target table-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /<>/src/gromacs/tables/tests/splinetable.cpp cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/threefry.cpp.o -c /<>/src/gromacs/random/tests/threefry.cpp cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /<>/src/gromacs/options/tests/treesupport.cpp cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformintdistribution.cpp cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o CMakeFiles/options-test.dir/filenameoption.cpp.o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o CMakeFiles/options-test.dir/option.cpp.o CMakeFiles/options-test.dir/optionsassigner.cpp.o CMakeFiles/options-test.dir/repeatingsection.cpp.o CMakeFiles/options-test.dir/timeunitmanager.cpp.o CMakeFiles/options-test.dir/treesupport.cpp.o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 81%] Built target options-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/taskassignment/tests /<>/build/basic /<>/build/basic/src/gromacs/taskassignment/tests /<>/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake --color= Scanning dependencies of target taskassignment-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /<>/src/gromacs/taskassignment/tests/usergpuids.cpp cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformrealdistribution.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /<>/src/gromacs/math/tests/vectypes.cpp cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/random-test.dir/exponentialdistribution.cpp.o CMakeFiles/random-test.dir/gammadistribution.cpp.o CMakeFiles/random-test.dir/normaldistribution.cpp.o CMakeFiles/random-test.dir/seed.cpp.o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o CMakeFiles/random-test.dir/threefry.cpp.o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 82%] Built target random-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/topology/tests /<>/build/basic /<>/build/basic/src/gromacs/topology/tests /<>/build/basic/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake --color= Scanning dependencies of target topology-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /<>/src/gromacs/topology/tests/exclusionblocks.cpp cd /<>/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/table-test.dir/splinetable.cpp.o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/basic' [ 82%] Built target table-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pulling/tests /<>/build/basic /<>/build/basic/src/gromacs/pulling/tests /<>/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake --color= Scanning dependencies of target pull-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/pull.cpp.o -c /<>/src/gromacs/pulling/tests/pull.cpp cd /<>/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /<>/src/gromacs/topology/tests/mtop.cpp cd /<>/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/basic' [ 82%] Built target taskassignment-test /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/awh/tests /<>/build/basic /<>/build/basic/src/gromacs/awh/tests /<>/build/basic/src/gromacs/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake --color= Scanning dependencies of target awh-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/bias.cpp.o -c /<>/src/gromacs/awh/tests/bias.cpp cd /<>/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o CMakeFiles/math-test.dir/densityfit.cpp.o CMakeFiles/math-test.dir/dofit.cpp.o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o CMakeFiles/math-test.dir/functions.cpp.o CMakeFiles/math-test.dir/gausstransform.cpp.o CMakeFiles/math-test.dir/densityfittingforce.cpp.o CMakeFiles/math-test.dir/invertmatrix.cpp.o CMakeFiles/math-test.dir/matrix.cpp.o CMakeFiles/math-test.dir/multidimarray.cpp.o CMakeFiles/math-test.dir/paddedvector.cpp.o CMakeFiles/math-test.dir/vectypes.cpp.o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /<>/src/gromacs/topology/tests/symtab.cpp make[4]: Leaving directory '/<>/build/basic' [ 84%] Built target math-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/simd/tests /<>/build/basic /<>/build/basic/src/gromacs/simd/tests /<>/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake --color= Scanning dependencies of target simd-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /<>/src/gromacs/simd/tests/bootstrap_loadstore.cpp cd /<>/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pull-test.dir/pull.cpp.o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 84%] Built target pull-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/compat/tests /<>/build/basic /<>/build/basic/src/gromacs/compat/tests /<>/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake --color= Scanning dependencies of target compat-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -Wno-unused-member-function -o CMakeFiles/compat-test.dir/optional.cpp.o -c /<>/src/gromacs/compat/tests/optional.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/base.cpp.o -c /<>/src/gromacs/simd/tests/base.cpp cd /<>/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/topology-test.dir/exclusionblocks.cpp.o CMakeFiles/topology-test.dir/mtop.cpp.o CMakeFiles/topology-test.dir/symtab.cpp.o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 85%] Built target topology-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxana/tests /<>/build/basic /<>/build/basic/src/gromacs/gmxana/tests /<>/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake --color= Scanning dependencies of target gmxana-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd.cpp.o -c /<>/src/gromacs/simd/tests/simd.cpp make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /<>/src/gromacs/gmxana/tests/entropy.cpp cd /<>/build/basic/src/gromacs/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /<>/src/gromacs/awh/tests/biasstate.cpp cd /<>/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /<>/src/gromacs/gmxana/tests/gmx_traj.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /<>/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /<>/src/gromacs/gmxana/tests/gmx_mindist.cpp cd /<>/build/basic/src/gromacs/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/grid.cpp.o -c /<>/src/gromacs/awh/tests/grid.cpp cd /<>/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/gmx_msd.cpp.o -c /<>/src/gromacs/gmxana/tests/gmx_msd.cpp cd /<>/build/basic/src/gromacs/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint_util.cpp cd /<>/build/basic/src/gromacs/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/awh-test.dir/bias.cpp.o CMakeFiles/awh-test.dir/biasstate.cpp.o CMakeFiles/awh-test.dir/grid.cpp.o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/awh-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 85%] Built target awh-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxpreprocess/tests /<>/build/basic /<>/build/basic/src/gromacs/gmxpreprocess/tests /<>/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake --color= Scanning dependencies of target pdb2gmx3-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /<>/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmxana-test.dir/entropy.cpp.o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o CMakeFiles/gmxana-test.dir/gmx_msd.cpp.o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 85%] Built target gmxana-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxpreprocess/tests /<>/build/basic /<>/build/basic/src/gromacs/gmxpreprocess/tests /<>/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake --color= Scanning dependencies of target pdb2gmx1-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /<>/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /<>/src/gromacs/compat/tests/pointers.cpp cd /<>/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/string_view.cpp.o -c /<>/src/gromacs/compat/tests/string_view.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd_vector_operations.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /<>/src/gromacs/simd/tests/simd_math.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 85%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxpreprocess/tests /<>/build/basic /<>/build/basic/src/gromacs/gmxpreprocess/tests /<>/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake --color= Scanning dependencies of target pdb2gmx2-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 86%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxpreprocess/tests /<>/build/basic /<>/build/basic/src/gromacs/gmxpreprocess/tests /<>/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake --color= Scanning dependencies of target gmxpreprocess-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/editconf.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/genconf.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/genion.cpp make[4]: Leaving directory '/<>/build/basic' [ 86%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/correlationfunctions/tests /<>/build/basic /<>/build/basic/src/gromacs/correlationfunctions/tests /<>/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake --color= Scanning dependencies of target correlations-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /<>/src/gromacs/correlationfunctions/tests/autocorr.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp cd /<>/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /<>/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp cd /<>/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/compat-test.dir/optional.cpp.o CMakeFiles/compat-test.dir/pointers.cpp.o CMakeFiles/compat-test.dir/string_view.cpp.o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /<>/src/gromacs/simd/tests/simd_memory.cpp make[4]: Leaving directory '/<>/build/basic' [ 86%] Built target compat-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/analysisdata/tests /<>/build/basic /<>/build/basic/src/gromacs/analysisdata/tests /<>/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target analysisdata-test-shared make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /<>/src/gromacs/analysisdata/tests/datatest.cpp cd /<>/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /<>/src/gromacs/correlationfunctions/tests/correlationdataset.cpp cd /<>/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /<>/src/gromacs/correlationfunctions/tests/expfit.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp cd /<>/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /<>/src/gromacs/analysisdata/tests/mock_datamodule.cpp cd /<>/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/correlations-test.dir/autocorr.cpp.o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o CMakeFiles/correlations-test.dir/expfit.cpp.o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 86%] Built target correlations-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/coordinateio/tests /<>/build/basic /<>/build/basic/src/gromacs/coordinateio/tests /<>/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake --color= Scanning dependencies of target coordinateio-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /<>/src/gromacs/coordinateio/tests/builder.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/readir.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /<>/src/gromacs/simd/tests/simd_integer.cpp cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /<>/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/solvate.cpp cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /<>/src/gromacs/coordinateio/tests/outputadapters.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /<>/src/gromacs/simd/tests/simd4.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/topdirs.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd4_floatingpoint.cpp cd /<>/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 87%] Built target gmxpreprocess-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/energyanalysis/tests /<>/build/basic /<>/build/basic/src/gromacs/energyanalysis/tests /<>/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake --color= Scanning dependencies of target energyanalysis-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /<>/src/gromacs/energyanalysis/tests/legacyenergy.cpp cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o /usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/<>/build/basic' [ 87%] Built target analysisdata-test-shared /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/tools/tests /<>/build/basic /<>/build/basic/src/gromacs/tools/tests /<>/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake --color= Scanning dependencies of target tool-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/tool-test.dir/dump.cpp.o -c /<>/src/gromacs/tools/tests/dump.cpp cd /<>/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /<>/src/gromacs/tools/tests/report_methods.cpp cd /<>/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd4_vector_operations.cpp make[4]: Leaving directory '/<>/build/basic' [ 87%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio/tests /<>/build/basic /<>/build/basic/src/gromacs/fileio/tests /<>/build/basic/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake --color= Scanning dependencies of target fileio-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /<>/src/gromacs/fileio/tests/confio.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /<>/src/gromacs/simd/tests/simd4_math.cpp cd /<>/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /<>/src/gromacs/tools/tests/trjconv.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /<>/src/gromacs/simd/tests/scalar.cpp cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /<>/src/gromacs/fileio/tests/filemd5.cpp cd /<>/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /<>/src/gromacs/fileio/tests/mrcserializer.cpp cd /<>/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/tool-test.dir/dump.cpp.o CMakeFiles/tool-test.dir/report_methods.cpp.o CMakeFiles/tool-test.dir/trjconv.cpp.o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /<>/src/gromacs/coordinateio/tests/requirements.cpp make[4]: Leaving directory '/<>/build/basic' [ 87%] Built target tool-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection/tests /<>/build/basic /<>/build/basic/src/gromacs/selection/tests /<>/build/basic/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake --color= Scanning dependencies of target selection-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /<>/src/gromacs/selection/tests/indexutil.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /<>/src/gromacs/simd/tests/scalar_util.cpp cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymap.cpp cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /<>/src/gromacs/coordinateio/tests/setatoms.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /<>/src/gromacs/simd/tests/scalar_math.cpp cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymapheader.cpp cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /<>/src/gromacs/coordinateio/tests/setbothtime.cpp cd /<>/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /<>/src/gromacs/selection/tests/nbsearch.cpp cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /<>/src/gromacs/coordinateio/tests/setstarttime.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o CMakeFiles/simd-test.dir/base.cpp.o CMakeFiles/simd-test.dir/simd.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd_math.cpp.o CMakeFiles/simd-test.dir/simd_memory.cpp.o CMakeFiles/simd-test.dir/simd_integer.cpp.o CMakeFiles/simd-test.dir/simd4.cpp.o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd4_math.cpp.o CMakeFiles/simd-test.dir/scalar.cpp.o CMakeFiles/simd-test.dir/scalar_util.cpp.o CMakeFiles/simd-test.dir/scalar_math.cpp.o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 89%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic /<>/build/basic/src/programs/mdrun/tests /<>/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-mpi-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /<>/src/programs/mdrun/tests/domain_decomposition.cpp cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /<>/src/gromacs/fileio/tests/readinp.cpp cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /<>/src/gromacs/coordinateio/tests/settimestep.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -c /<>/src/programs/mdrun/tests/minimize.cpp cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /<>/src/gromacs/coordinateio/tests/testmodule.cpp cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /<>/src/gromacs/selection/tests/poscalc.cpp cd /<>/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /<>/src/gromacs/fileio/tests/tngio.cpp /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/coordinateio-test.dir/builder.cpp.o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o CMakeFiles/coordinateio-test.dir/requirements.cpp.o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 90%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic /<>/build/basic/src/programs/mdrun/tests /<>/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-mpi-coordination-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-coordination-test.dir/periodicactions.cpp.o -c /<>/src/programs/mdrun/tests/periodicactions.cpp cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fileio-test.dir/confio.cpp.o CMakeFiles/fileio-test.dir/filemd5.cpp.o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o CMakeFiles/fileio-test.dir/readinp.cpp.o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o CMakeFiles/fileio-test.dir/tngio.cpp.o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 90%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic /<>/build/basic/src/programs/mdrun/tests /<>/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-tpi-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /<>/src/programs/mdrun/tests/tpitest.cpp cd /<>/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /<>/src/gromacs/selection/tests/selectioncollection.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /<>/src/programs/mdrun/tests/mimic.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/multisim.cpp.o -c /<>/src/programs/mdrun/tests/multisim.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 91%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic /<>/build/basic/src/programs/mdrun/tests /<>/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/compressed_x_output.cpp.o -c /<>/src/programs/mdrun/tests/compressed_x_output.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-coordination-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-mpi-coordination-test.dir/periodicactions.cpp.o CMakeFiles/mdrun-mpi-coordination-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 91%] Built target mdrun-mpi-coordination-test cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/multisimtest.cpp.o -c /<>/src/programs/mdrun/tests/multisimtest.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/densityfittingmodule.cpp.o -c /<>/src/programs/mdrun/tests/densityfittingmodule.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/exactcontinuation.cpp.o -c /<>/src/programs/mdrun/tests/exactcontinuation.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/pmetest.cpp.o -c /<>/src/programs/mdrun/tests/pmetest.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/grompp.cpp.o -c /<>/src/programs/mdrun/tests/grompp.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/helpwriting.cpp.o -c /<>/src/programs/mdrun/tests/helpwriting.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/replicaexchange.cpp.o -c /<>/src/programs/mdrun/tests/replicaexchange.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic /<>/build/basic/src/programs/mdrun/tests /<>/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-non-integrator-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -c /<>/src/programs/mdrun/tests/minimize.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/initialconstraints.cpp.o -c /<>/src/programs/mdrun/tests/initialconstraints.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o CMakeFiles/mdrun-mpi-test.dir/multisim.cpp.o CMakeFiles/mdrun-mpi-test.dir/multisimtest.cpp.o CMakeFiles/mdrun-mpi-test.dir/pmetest.cpp.o CMakeFiles/mdrun-mpi-test.dir/replicaexchange.cpp.o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 92%] Built target mdrun-mpi-test /usr/bin/make -f src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp/tests /<>/build/basic /<>/build/basic/src/api/cpp/tests /<>/build/basic/src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake --color= Scanning dependencies of target gmxapi-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /<>/src/api/cpp/tests/restraint.cpp cd /<>/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /<>/src/gromacs/selection/tests/selectionoption.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /<>/src/api/cpp/tests/status.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/interactiveMD.cpp.o -c /<>/src/programs/mdrun/tests/interactiveMD.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /<>/src/programs/mdrun/tests/nonbonded_bench.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /<>/src/api/cpp/tests/system.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /<>/src/programs/mdrun/tests/normalmodes.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /<>/src/api/cpp/tests/version.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/outputfiles.cpp.o -c /<>/src/programs/mdrun/tests/outputfiles.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /<>/src/api/cpp/tests/runner.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /<>/src/programs/mdrun/tests/rerun.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /<>/src/api/cpp/tests/stopsignaler.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/pmetest.cpp.o -c /<>/src/programs/mdrun/tests/pmetest.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmxapi-test.dir/restraint.cpp.o CMakeFiles/gmxapi-test.dir/status.cpp.o CMakeFiles/gmxapi-test.dir/system.cpp.o CMakeFiles/gmxapi-test.dir/version.cpp.o CMakeFiles/gmxapi-test.dir/__/__/__/testutils/unittest_main.cpp.o CMakeFiles/gmxapi-test.dir/runner.cpp.o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.1.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 92%] Built target gmxapi-test /usr/bin/make -f src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp/tests /<>/build/basic /<>/build/basic/src/api/cpp/tests /<>/build/basic/src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target gmxapi-mpi-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /<>/src/api/cpp/tests/restraint.cpp cd /<>/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /<>/src/gromacs/selection/tests/toputils.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/simulator.cpp.o -c /<>/src/programs/mdrun/tests/simulator.cpp cd /<>/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /<>/src/api/cpp/tests/status.cpp cd /<>/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/selection-test.dir/indexutil.cpp.o CMakeFiles/selection-test.dir/nbsearch.cpp.o CMakeFiles/selection-test.dir/poscalc.cpp.o CMakeFiles/selection-test.dir/selectioncollection.cpp.o CMakeFiles/selection-test.dir/selectionoption.cpp.o CMakeFiles/selection-test.dir/toputils.cpp.o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /<>/src/programs/mdrun/tests/simple_mdrun.cpp make[4]: Leaving directory '/<>/build/basic' [ 92%] Built target selection-test /usr/bin/make -f src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp/workflow/tests /<>/build/basic /<>/build/basic/src/api/cpp/workflow/tests /<>/build/basic/src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target workflow-details-mpi-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/api/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /<>/src/api/cpp/workflow/tests/workflow.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /<>/src/api/cpp/tests/system.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /<>/src/api/cpp/tests/version.cpp cd /<>/build/basic/src/api/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/api/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/testutils/unittest_main.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.1.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../../lib/libgmock.so ../../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /<>/src/api/cpp/tests/runner.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/basic' [ 92%] Built target workflow-details-mpi-test cd /<>/build/basic/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /<>/src/api/cpp/tests/stopsignaler.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 92%] Built target mdrun-non-integrator-test /usr/bin/make -f src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp/workflow/tests /<>/build/basic /<>/build/basic/src/api/cpp/workflow/tests /<>/build/basic/src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake --color= cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /<>/src/programs/mdrun/tests/swapcoords.cpp Scanning dependencies of target workflow-details-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/api/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/workflow/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /<>/src/api/cpp/workflow/tests/workflow.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /<>/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/commandline/tests /<>/build/basic /<>/build/basic/src/gromacs/commandline/tests /<>/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake --color= Scanning dependencies of target commandline-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp cd /<>/build/basic/src/api/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.1.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 93%] Built target gmxapi-mpi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/basic /<>/build/basic/src/gromacs/mdrunutility/tests /<>/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-mpi-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp cd /<>/build/basic/src/api/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/api/cpp/workflow/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/workflow-details-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/termination.cpp.o -c /<>/src/programs/mdrun/tests/termination.cpp cd /<>/build/basic/src/api/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/workflow-details-test.dir/workflow.cpp.o CMakeFiles/workflow-details-test.dir/__/__/__/__/testutils/unittest_main.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.1.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../../lib/libgmock.so ../../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 95%] Built target workflow-details-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/basic /<>/build/basic/src/gromacs/mdrunutility/tests /<>/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /<>/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/trajectory_writing.cpp.o -c /<>/src/programs/mdrun/tests/trajectory_writing.cpp cd /<>/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 95%] Built target mdrunutility-mpi-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/analysisdata/tests /<>/build/basic /<>/build/basic/src/gromacs/analysisdata/tests /<>/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake --color= Scanning dependencies of target analysisdata-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /<>/src/gromacs/analysisdata/tests/analysisdata.cpp cd /<>/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 96%] Built target mdrunutility-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/trajectoryanalysis/tests /<>/build/basic /<>/build/basic/src/gromacs/trajectoryanalysis/tests /<>/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake --color= Scanning dependencies of target trajectoryanalysis-test make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/moduletest.cpp cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/mimic.cpp.o -c /<>/src/programs/mdrun/tests/mimic.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-test.dir/compressed_x_output.cpp.o CMakeFiles/mdrun-test.dir/densityfittingmodule.cpp.o CMakeFiles/mdrun-test.dir/exactcontinuation.cpp.o CMakeFiles/mdrun-test.dir/grompp.cpp.o CMakeFiles/mdrun-test.dir/helpwriting.cpp.o CMakeFiles/mdrun-test.dir/initialconstraints.cpp.o CMakeFiles/mdrun-test.dir/interactiveMD.cpp.o CMakeFiles/mdrun-test.dir/outputfiles.cpp.o CMakeFiles/mdrun-test.dir/pmetest.cpp.o CMakeFiles/mdrun-test.dir/simulator.cpp.o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o CMakeFiles/mdrun-test.dir/termination.cpp.o CMakeFiles/mdrun-test.dir/trajectory_writing.cpp.o CMakeFiles/mdrun-test.dir/mimic.cpp.o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [ 97%] Built target mdrun-test cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineparser.cpp cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /<>/src/gromacs/analysisdata/tests/arraydata.cpp cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/angle.cpp cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /<>/src/gromacs/commandline/tests/filenm.cpp cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /<>/src/gromacs/analysisdata/tests/average.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /<>/src/gromacs/commandline/tests/pargs.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/distance.cpp cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /<>/src/gromacs/analysisdata/tests/histogram.cpp cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /<>/src/gromacs/analysisdata/tests/lifetime.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/freevolume.cpp cd /<>/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o CMakeFiles/commandline-test.dir/filenm.cpp.o CMakeFiles/commandline-test.dir/pargs.cpp.o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/pairdist.cpp make[4]: Leaving directory '/<>/build/basic' [ 98%] Built target commandline-test cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/rdf.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/sasa.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/select.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp cd /<>/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o CMakeFiles/analysisdata-test.dir/average.cpp.o CMakeFiles/analysisdata-test.dir/histogram.cpp.o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/trajectory.cpp make[4]: Leaving directory '/<>/build/basic' [ 98%] Built target analysisdata-test cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic' [100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<> /<>/build/basic /<>/build/basic /<>/build/basic/CMakeFiles/tests.dir/DependInfo.cmake --color= Scanning dependencies of target tests make[4]: Leaving directory '/<>/build/basic' /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/build make[4]: Entering directory '/<>/build/basic' make[4]: Nothing to be done for 'CMakeFiles/tests.dir/build'. make[4]: Leaving directory '/<>/build/basic' [100%] Built target tests make[3]: Leaving directory '/<>/build/basic' /usr/bin/cmake -E cmake_progress_start /<>/build/basic/CMakeFiles 0 make[2]: Leaving directory '/<>/build/basic' make[1]: Leaving directory '/<>/build/basic' (cd build/basic; LD_LIBRARY_PATH=/<>/build/basic/lib ctest -V || dpkg-architecture -i hurd-i386 ) UpdateCTestConfiguration from :/<>/build/basic/DartConfiguration.tcl Parse Config file:/<>/build/basic/DartConfiguration.tcl UpdateCTestConfiguration from :/<>/build/basic/DartConfiguration.tcl Parse Config file:/<>/build/basic/DartConfiguration.tcl Test project /<>/build/basic Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: TestUtilsUnitTests 1: Test command: /<>/build/basic/bin/testutils-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/TestUtilsUnitTests.xml" 1: Test timeout computed to be: 30 1: [==========] Running 59 tests from 5 test cases. 1: [----------] Global test environment set-up. 1: [----------] 10 tests from InteractiveTestHelperTest 1: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 1: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 1: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) 1: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 1: 1: [----------] 34 tests from ReferenceDataTest 1: [ RUN ] ReferenceDataTest.HandlesSimpleData 1: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 1: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 1: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringBlockData 1: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesVectorData 1: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceData 1: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 1: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectData 1: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 1: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingData 1: [ OK ] ReferenceDataTest.HandlesMissingData (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedData 1: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnys 1: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 1: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 1: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 1: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 1: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 1: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 1: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 1: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 1: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesReadingValues 1: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) 1: [----------] 34 tests from ReferenceDataTest (5 ms total) 1: 1: [----------] 7 tests from FloatingPointDifferenceTest 1: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues 1: [ OK ] FloatingPointDifferenceTest.HandlesEqualValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesFloatValues 1: [ OK ] FloatingPointDifferenceTest.HandlesFloatValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign 1: [ OK ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero 1: [ OK ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferences 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferences (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesNaN 1: [ OK ] FloatingPointDifferenceTest.HandlesNaN (0 ms) 1: [----------] 7 tests from FloatingPointDifferenceTest (0 ms total) 1: 1: [----------] 4 tests from FloatingPointToleranceTest 1: [ RUN ] FloatingPointToleranceTest.UlpTolerance 1: [ OK ] FloatingPointToleranceTest.UlpTolerance (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsUlp 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsUlp (0 ms) 1: [ RUN ] FloatingPointToleranceTest.DefaultFloatTolerance 1: [ OK ] FloatingPointToleranceTest.DefaultFloatTolerance (0 ms) 1: [----------] 4 tests from FloatingPointToleranceTest (1 ms total) 1: 1: [----------] 4 tests from XvgTests 1: [ RUN ] XvgTests.CreateFile 1: [ OK ] XvgTests.CreateFile (0 ms) 1: [ RUN ] XvgTests.CheckMissing 1: [ OK ] XvgTests.CheckMissing (0 ms) 1: [ RUN ] XvgTests.CheckExtra 1: [ OK ] XvgTests.CheckExtra (0 ms) 1: [ RUN ] XvgTests.ReadIncorrect 1: [ OK ] XvgTests.ReadIncorrect (1 ms) 1: [----------] 4 tests from XvgTests (1 ms total) 1: 1: [----------] Global test environment tear-down 1: [==========] 59 tests from 5 test cases ran. (9 ms total) 1: [ PASSED ] 59 tests. 1/52 Test #1: TestUtilsUnitTests .................. Passed 0.02 sec test 2 Start 2: TestUtilsMpiUnitTests 2: Test command: /<>/build/basic/bin/testutils-mpi-test "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/TestUtilsMpiUnitTests.xml" 2: Test timeout computed to be: 30 2: [==========] Running 1 test from 1 test case. 2: [----------] Global test environment set-up. 2: [----------] 1 test from MpiSelfTest 2: [ RUN ] MpiSelfTest.Runs 2: [ OK ] MpiSelfTest.Runs (1 ms) 2: [----------] 1 test from MpiSelfTest (1 ms total) 2: 2: [----------] Global test environment tear-down 2: [==========] 1 test from 1 test case ran. (1 ms total) 2: [ PASSED ] 1 test. 2/52 Test #2: TestUtilsMpiUnitTests ............... Passed 0.01 sec test 3 Start 3: UtilityUnitTests 3: Test command: /<>/build/basic/bin/utility-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/UtilityUnitTests.xml" 3: Test timeout computed to be: 30 3: [==========] Running 346 tests from 56 test cases. 3: [----------] Global test environment set-up. 3: [----------] 5 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.Move 3: [ OK ] AllocatorTest/0.Move (0 ms) 3: [ RUN ] AllocatorTest/0.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/0.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/0 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.Move 3: [ OK ] AllocatorTest/1.Move (0 ms) 3: [ RUN ] AllocatorTest/1.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/1.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/1 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/2, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.Move 3: [ OK ] AllocatorTest/2.Move (0 ms) 3: [ RUN ] AllocatorTest/2.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/2.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/2 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.Move 3: [ OK ] AllocatorTest/3.Move (0 ms) 3: [ RUN ] AllocatorTest/3.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/3.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/3 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/4, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.Move 3: [ OK ] AllocatorTest/4.Move (0 ms) 3: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/4 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.Move 3: [ OK ] AllocatorTest/5.Move (0 ms) 3: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/5 (0 ms total) 3: 3: [----------] 1 test from AllocatorUntypedTest 3: [ RUN ] AllocatorUntypedTest.Comparison 3: [ OK ] AllocatorUntypedTest.Comparison (0 ms) 3: [----------] 1 test from AllocatorUntypedTest (0 ms total) 3: 3: [----------] 1 test from EmptyArrayRefTest 3: [ RUN ] EmptyArrayRefTest.IsEmpty 3: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyArrayRefTest (0 ms total) 3: 3: [----------] 1 test from EmptyConstArrayRefTest 3: [ RUN ] EmptyConstArrayRefTest.IsEmpty 3: [ OK ] EmptyConstArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyConstArrayRefTest (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/0.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/0 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/1 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/2 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/3.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/3 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/4 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/5, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/5.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/5 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/6, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/6.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/6 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/7, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/7.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/7 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/8, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/8.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/8 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/9, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/9.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/9 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/10 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/11, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/11.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/11 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/12, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/12.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/12 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/13, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/13.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/13 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/14 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/15 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/16 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/17 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/18, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/18.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/18 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/19, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/19.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/19 (0 ms total) 3: 3: [----------] 2 tests from CStringUtilityTest 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparison 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparison (0 ms) 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparisonInLength 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparisonInLength (0 ms) 3: [----------] 2 tests from CStringUtilityTest (0 ms total) 3: 3: [----------] 2 tests from DefaultInitializationAllocator 3: [ RUN ] DefaultInitializationAllocator.PerformsValueInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsValueInitialization (0 ms) 3: [ RUN ] DefaultInitializationAllocator.PerformsNoInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsNoInitialization (0 ms) 3: [----------] 2 tests from DefaultInitializationAllocator (0 ms total) 3: 3: [----------] 3 tests from EnumerationHelpersTest 3: [ RUN ] EnumerationHelpersTest.EnumerationWrapperWorks 3: [ OK ] EnumerationHelpersTest.EnumerationWrapperWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.EnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.EnumerationArrayWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks (0 ms) 3: [----------] 3 tests from EnumerationHelpersTest (0 ms total) 3: 3: [----------] 9 tests from FixedCapacityVectorTest 3: [ RUN ] FixedCapacityVectorTest.IsEmpty 3: [ OK ] FixedCapacityVectorTest.IsEmpty (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PushWorks 3: [ OK ] FixedCapacityVectorTest.PushWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PopWorks 3: [ OK ] FixedCapacityVectorTest.PopWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ClearWorks 3: [ OK ] FixedCapacityVectorTest.ClearWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 3: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.AtThrows 3: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) 3: [ RUN ] FixedCapacityVectorTest.IteratorWorks 3: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 3: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 3: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) 3: [----------] 9 tests from FixedCapacityVectorTest (0 ms total) 3: 3: [----------] 5 tests from InMemorySerializerTest 3: [ RUN ] InMemorySerializerTest.Roundtrip 3: [ OK ] InMemorySerializerTest.Roundtrip (0 ms) 3: [ RUN ] InMemorySerializerTest.RoundtripWithEndianessSwap 3: [ OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SerializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.SerializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.DeserializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SizeIsCorrect 3: [ OK ] InMemorySerializerTest.SizeIsCorrect (0 ms) 3: [----------] 5 tests from InMemorySerializerTest (0 ms total) 3: 3: [----------] 4 tests from KeyValueTreeSerializerTest 3: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 3: [ OK ] KeyValueTreeSerializerTest.EmptyTree (1 ms) 3: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 3: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) 3: [----------] 4 tests from KeyValueTreeSerializerTest (1 ms total) 3: 3: [----------] 6 tests from TreeValueTransformTest 3: [ RUN ] TreeValueTransformTest.SimpleTransforms 3: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 3: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 3: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromString 3: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 3: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 3: [ RUN ] TreeValueTransformTest.ScopedTransformRules 3: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 3: [----------] 6 tests from TreeValueTransformTest (0 ms total) 3: 3: [----------] 1 test from TreeValueTransformErrorTest 3: [ RUN ] TreeValueTransformErrorTest.ConversionError 3: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) 3: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 3: 3: [----------] 7 tests from LoggerTest 3: [ RUN ] LoggerTest.EmptyLoggerWorks 3: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToStream 3: [ OK ] LoggerTest.LogsToStream (0 ms) 3: [ RUN ] LoggerTest.LogsToFile 3: [ OK ] LoggerTest.LogsToFile (0 ms) 3: [ RUN ] LoggerTest.LevelFilteringWorks 3: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleStreams 3: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleFiles 3: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 3: [ RUN ] LoggerTest.LogsToStreamAndFile 3: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) 3: [----------] 7 tests from LoggerTest (0 ms total) 3: 3: [----------] 4 tests from MutexBasicTest 3: [ RUN ] MutexBasicTest.CanBeMade 3: [ OK ] MutexBasicTest.CanBeMade (0 ms) 3: [ RUN ] MutexBasicTest.CanBeLocked 3: [ OK ] MutexBasicTest.CanBeLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeTryLocked 3: [ OK ] MutexBasicTest.CanBeTryLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeUsedInLockGuard 3: [ OK ] MutexBasicTest.CanBeUsedInLockGuard (0 ms) 3: [----------] 4 tests from MutexBasicTest (1 ms total) 3: 3: [----------] 3 tests from MutexTaskTest 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithLock 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithLock (2 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread (0 ms) 3: [----------] 3 tests from MutexTaskTest (2 ms total) 3: 3: [----------] 2 tests from PathTest 3: [ RUN ] PathTest.StripSourcePrefixWorks 3: [ OK ] PathTest.StripSourcePrefixWorks (0 ms) 3: [ RUN ] PathTest.SearchOperationsWork 3: [ OK ] PathTest.SearchOperationsWork (1 ms) 3: [----------] 2 tests from PathTest (1 ms total) 3: 3: [----------] 2 tests from PhysicalNodeCommunicatorTest 3: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 3: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 3: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 3: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 3: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 3: 3: [----------] 9 tests from StringUtilityTest 3: [ RUN ] StringUtilityTest.StartsWith 3: [ OK ] StringUtilityTest.StartsWith (0 ms) 3: [ RUN ] StringUtilityTest.EndsWith 3: [ OK ] StringUtilityTest.EndsWith (0 ms) 3: [ RUN ] StringUtilityTest.StripSuffixIfPresent 3: [ OK ] StringUtilityTest.StripSuffixIfPresent (0 ms) 3: [ RUN ] StringUtilityTest.StripString 3: [ OK ] StringUtilityTest.StripString (0 ms) 3: [ RUN ] StringUtilityTest.SplitString 3: [ OK ] StringUtilityTest.SplitString (0 ms) 3: [ RUN ] StringUtilityTest.SplitDelimitedString 3: [ OK ] StringUtilityTest.SplitDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.SplitAndTrimDelimitedString 3: [ OK ] StringUtilityTest.SplitAndTrimDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitive 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitiveInLength 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms) 3: [----------] 9 tests from StringUtilityTest (1 ms total) 3: 3: [----------] 2 tests from FormatStringTest 3: [ RUN ] FormatStringTest.HandlesBasicFormatting 3: [ OK ] FormatStringTest.HandlesBasicFormatting (0 ms) 3: [ RUN ] FormatStringTest.HandlesLongStrings 3: [ OK ] FormatStringTest.HandlesLongStrings (0 ms) 3: [----------] 2 tests from FormatStringTest (1 ms total) 3: 3: [----------] 1 test from StringFormatterTest 3: [ RUN ] StringFormatterTest.HandlesBasicFormatting 3: [ OK ] StringFormatterTest.HandlesBasicFormatting (0 ms) 3: [----------] 1 test from StringFormatterTest (0 ms total) 3: 3: [----------] 1 test from formatAndJoinTest 3: [ RUN ] formatAndJoinTest.Works 3: [ OK ] formatAndJoinTest.Works (0 ms) 3: [----------] 1 test from formatAndJoinTest (0 ms total) 3: 3: [----------] 1 test from JoinStringsTest 3: [ RUN ] JoinStringsTest.Works 3: [ OK ] JoinStringsTest.Works (0 ms) 3: [----------] 1 test from JoinStringsTest (0 ms total) 3: 3: [----------] 6 tests from ReplaceAllTest 3: [ RUN ] ReplaceAllTest.HandlesEmptyStrings 3: [ OK ] ReplaceAllTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesNoMatches 3: [ OK ] ReplaceAllTest.HandlesNoMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMatchesAtEnds 3: [ OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMultipleMatches 3: [ OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesWordBoundaries 3: [ OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesPossibleRecursiveMatches 3: [ OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms) 3: [----------] 6 tests from ReplaceAllTest (1 ms total) 3: 3: [----------] 10 tests from TextLineWrapperTest 3: [ RUN ] TextLineWrapperTest.HandlesEmptyStrings 3: [ OK ] TextLineWrapperTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingWhitespace 3: [ OK ] TextLineWrapperTest.HandlesTrailingWhitespace (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 3: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectly 3: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndent 3: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 3: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 3: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 3: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) 3: [----------] 10 tests from TextLineWrapperTest (1 ms total) 3: 3: [----------] 6 tests from TextWriterTest 3: [ RUN ] TextWriterTest.WritesLines 3: [ OK ] TextWriterTest.WritesLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInParts 3: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 3: [ RUN ] TextWriterTest.WritesWrappedLines 3: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 3: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 3: [ RUN ] TextWriterTest.TracksNewlines 3: [ OK ] TextWriterTest.TracksNewlines (0 ms) 3: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 3: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) 3: [----------] 6 tests from TextWriterTest (1 ms total) 3: 3: [----------] 1 test from TypeTraitsTest 3: [ RUN ] TypeTraitsTest.IsIntegralConstant 3: [ OK ] TypeTraitsTest.IsIntegralConstant (0 ms) 3: [----------] 1 test from TypeTraitsTest (1 ms total) 3: 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitBit/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Union/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Union/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.ToHex/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.ToHex/0 (0 ms) 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 (0 ms total) 3: 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 (2 ms total) 3: 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 (1 ms total) 3: 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 (1 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 (0 ms) 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest (1 ms total) 3: 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (0 ms) 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (1 ms total) 3: 3: [----------] Global test environment tear-down 3: [==========] 346 tests from 56 test cases ran. (23 ms total) 3: [ PASSED ] 346 tests. 3/52 Test #3: UtilityUnitTests .................... Passed 0.03 sec test 4 Start 4: UtilityMpiUnitTests 4: Test command: /<>/build/basic/bin/utility-mpi-test "-ntmpi" "4" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/UtilityMpiUnitTests.xml" 4: Test timeout computed to be: 30 4: [==========] Running 2 tests from 1 test case. 4: [----------] Global test environment set-up. 4: [----------] 2 tests from PhysicalNodeCommunicatorTest 4: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 4: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms) 4: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 4: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (11 ms) 4: [----------] 2 tests from PhysicalNodeCommunicatorTest (12 ms total) 4: 4: [----------] Global test environment tear-down 4: [==========] 2 tests from 1 test case ran. (12 ms total) 4: [ PASSED ] 2 tests. 4/52 Test #4: UtilityMpiUnitTests ................. Passed 0.02 sec test 5 Start 5: MdlibUnitTest 5: Test command: /<>/build/basic/bin/mdlib-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MdlibUnitTest.xml" 5: Test timeout computed to be: 30 5: [==========] Running 149 tests from 11 test cases. 5: [----------] Global test environment set-up. 5: [----------] 1 test from VerletBufferConstraintTest 5: [ RUN ] VerletBufferConstraintTest.EqualMasses 5: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) 5: [----------] 1 test from VerletBufferConstraintTest (0 ms total) 5: 5: [----------] 2 tests from PrEbinTest 5: [ RUN ] PrEbinTest.HandlesAverages 5: [ OK ] PrEbinTest.HandlesAverages (0 ms) 5: [ RUN ] PrEbinTest.HandlesEmptyAverages 5: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) 5: [----------] 2 tests from PrEbinTest (0 ms total) 5: 5: [----------] 4 tests from ShakeTest 5: [ RUN ] ShakeTest.ConstrainsOneBond 5: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 5: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 5: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 5: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 5: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) 5: [----------] 4 tests from ShakeTest (0 ms total) 5: 5: [----------] 1 test from NullSignalTest 5: [ RUN ] NullSignalTest.NullSignallerWorks 5: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) 5: [----------] 1 test from NullSignalTest (0 ms total) 5: 5: [----------] 7 tests from SignalTest 5: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace 5: [ OK ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace (0 ms) 5: [----------] 7 tests from SignalTest (0 ms total) 5: 5: [----------] 9 tests from UpdateGroups 5: [ RUN ] UpdateGroups.ethaneUA 5: [ OK ] UpdateGroups.ethaneUA (0 ms) 5: [ RUN ] UpdateGroups.methane 5: [ OK ] UpdateGroups.methane (0 ms) 5: [ RUN ] UpdateGroups.ethane 5: [ OK ] UpdateGroups.ethane (0 ms) 5: [ RUN ] UpdateGroups.butaneUA 5: [ OK ] UpdateGroups.butaneUA (0 ms) 5: [ RUN ] UpdateGroups.waterThreeSite 5: [ OK ] UpdateGroups.waterThreeSite (0 ms) 5: [ RUN ] UpdateGroups.waterFourSite 5: [ OK ] UpdateGroups.waterFourSite (0 ms) 5: [ RUN ] UpdateGroups.fourAtomsWithSettle 5: [ OK ] UpdateGroups.fourAtomsWithSettle (0 ms) 5: [ RUN ] UpdateGroups.waterFlexAngle 5: [ OK ] UpdateGroups.waterFlexAngle (0 ms) 5: [ RUN ] UpdateGroups.twoMoltypes 5: [ OK ] UpdateGroups.twoMoltypes (0 ms) 5: [----------] 9 tests from UpdateGroups (0 ms total) 5: 5: [----------] 1 test from UpdateGroupsCog 5: [ RUN ] UpdateGroupsCog.ComputesCogs 5: [ OK ] UpdateGroupsCog.ComputesCogs (1 ms) 5: [----------] 1 test from UpdateGroupsCog (1 ms total) 5: 5: [----------] 84 tests from WithParameters/ConstraintsTest 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/0 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/1 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/2 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/3 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 (0 ms) 5: [----------] 84 tests from WithParameters/ConstraintsTest (2 ms total) 5: 5: [----------] 11 tests from WithParameters/EnergyOutputTest 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 5: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file 5: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (5 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 5: Opened /<>/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) 5: [----------] 11 tests from WithParameters/EnergyOutputTest (16 ms total) 5: 5: [----------] 16 tests from WithParameters/LeapFrogTest 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) 5: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) 5: 5: [----------] 13 tests from WithParameters/SettleTest 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) 5: [----------] 13 tests from WithParameters/SettleTest (5 ms total) 5: 5: [----------] Global test environment tear-down 5: [==========] 149 tests from 11 test cases ran. (36 ms total) 5: [ PASSED ] 149 tests. 5/52 Test #5: MdlibUnitTest ....................... Passed 0.05 sec test 6 Start 6: AppliedForcesUnitTest 6: Test command: /<>/build/basic/bin/applied_forces-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/AppliedForcesUnitTest.xml" 6: Test timeout computed to be: 30 6: [==========] Running 20 tests from 4 test cases. 6: [----------] Global test environment set-up. 6: [----------] 2 tests from DensityFittingTest 6: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 6: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (1 ms) 6: [ RUN ] DensityFittingTest.SingleAtom 6: [ OK ] DensityFittingTest.SingleAtom (0 ms) 6: [----------] 2 tests from DensityFittingTest (1 ms total) 6: 6: [----------] 8 tests from DensityFittingOptionsTest 6: [ RUN ] DensityFittingOptionsTest.DefaultParameters 6: [ OK ] DensityFittingOptionsTest.DefaultParameters (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OptionSetsActive 6: [ OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive 6: [ OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 6: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup 6: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 6: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 6: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 6: [ RUN ] DensityFittingOptionsTest.KvtToInternal 6: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 6: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 6: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (1 ms) 6: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 6: 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest 6: [ RUN ] DensityFittingAmplitudeLookupTest.Unity 6: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 6: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Masses 6: [ OK ] DensityFittingAmplitudeLookupTest.Masses (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyConstruct (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest (0 ms total) 6: 6: [----------] 3 tests from ElectricFieldTest 6: [ RUN ] ElectricFieldTest.Static 6: [ OK ] ElectricFieldTest.Static (0 ms) 6: [ RUN ] ElectricFieldTest.Oscillating 6: [ OK ] ElectricFieldTest.Oscillating (0 ms) 6: [ RUN ] ElectricFieldTest.Pulsed 6: [ OK ] ElectricFieldTest.Pulsed (0 ms) 6: [----------] 3 tests from ElectricFieldTest (0 ms total) 6: 6: [----------] Global test environment tear-down 6: [==========] 20 tests from 4 test cases ran. (2 ms total) 6: [ PASSED ] 20 tests. 6/52 Test #6: AppliedForcesUnitTest ............... Passed 0.01 sec test 7 Start 7: ListedForcesTest 7: Test command: /<>/build/basic/bin/listed_forces-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/ListedForcesTest.xml" 7: Test timeout computed to be: 30 7: [==========] Running 315 tests from 5 test cases. 7: [----------] Global test environment set-up. 7: [----------] 72 tests from Bond/ListedForcesTest 7: [ RUN ] Bond/ListedForcesTest.Ifunc/0 7: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/1 7: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/2 7: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/3 7: [ OK ] Bond/ListedForcesTest.Ifunc/3 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/4 7: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/5 7: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/6 7: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/7 7: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/8 7: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/9 7: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/10 7: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/11 7: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/12 7: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/13 7: [ OK ] Bond/ListedForcesTest.Ifunc/13 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/14 7: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/15 7: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/16 7: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/17 7: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/18 7: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/19 7: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/20 7: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/21 7: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/22 7: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/23 7: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/24 7: [ OK ] Bond/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/25 7: [ OK ] Bond/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/26 7: [ OK ] Bond/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/27 7: [ OK ] Bond/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/28 7: [ OK ] Bond/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/29 7: [ OK ] Bond/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/30 7: [ OK ] Bond/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/31 7: [ OK ] Bond/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/32 7: [ OK ] Bond/ListedForcesTest.Ifunc/32 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/33 7: [ OK ] Bond/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/34 7: [ OK ] Bond/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/35 7: [ OK ] Bond/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/36 7: [ OK ] Bond/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/37 7: [ OK ] Bond/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/38 7: [ OK ] Bond/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/39 7: [ OK ] Bond/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/40 7: [ OK ] Bond/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/41 7: [ OK ] Bond/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/42 7: [ OK ] Bond/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/43 7: [ OK ] Bond/ListedForcesTest.Ifunc/43 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/44 7: [ OK ] Bond/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/45 7: [ OK ] Bond/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/46 7: [ OK ] Bond/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/47 7: [ OK ] Bond/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/48 7: [ OK ] Bond/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/49 7: [ OK ] Bond/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/50 7: [ OK ] Bond/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/51 7: [ OK ] Bond/ListedForcesTest.Ifunc/51 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/52 7: [ OK ] Bond/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/53 7: [ OK ] Bond/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/54 7: [ OK ] Bond/ListedForcesTest.Ifunc/54 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/55 7: [ OK ] Bond/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/56 7: [ OK ] Bond/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/57 7: [ OK ] Bond/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/58 7: [ OK ] Bond/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/59 7: [ OK ] Bond/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/60 7: [ OK ] Bond/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/61 7: [ OK ] Bond/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/62 7: [ OK ] Bond/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/63 7: [ OK ] Bond/ListedForcesTest.Ifunc/63 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/64 7: [ OK ] Bond/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/65 7: [ OK ] Bond/ListedForcesTest.Ifunc/65 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/66 7: [ OK ] Bond/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/67 7: [ OK ] Bond/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/68 7: [ OK ] Bond/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/69 7: [ OK ] Bond/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/70 7: [ OK ] Bond/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/71 7: [ OK ] Bond/ListedForcesTest.Ifunc/71 (0 ms) 7: [----------] 72 tests from Bond/ListedForcesTest (7 ms total) 7: 7: [----------] 99 tests from Angle/ListedForcesTest 7: [ RUN ] Angle/ListedForcesTest.Ifunc/0 7: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/1 7: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/2 7: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/3 7: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/4 7: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/5 7: [ OK ] Angle/ListedForcesTest.Ifunc/5 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/6 7: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/7 7: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/8 7: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/9 7: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/10 7: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/11 7: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/12 7: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/13 7: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/14 7: [ OK ] Angle/ListedForcesTest.Ifunc/14 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/15 7: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/16 7: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/17 7: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/18 7: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/19 7: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/20 7: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/21 7: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/22 7: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/23 7: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/24 7: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/25 7: [ OK ] Angle/ListedForcesTest.Ifunc/25 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/26 7: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/27 7: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/28 7: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/29 7: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/30 7: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/31 7: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/32 7: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/33 7: [ OK ] Angle/ListedForcesTest.Ifunc/33 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/34 7: [ OK ] Angle/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/35 7: [ OK ] Angle/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/36 7: [ OK ] Angle/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/37 7: [ OK ] Angle/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/38 7: [ OK ] Angle/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/39 7: [ OK ] Angle/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/40 7: [ OK ] Angle/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/41 7: [ OK ] Angle/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/42 7: [ OK ] Angle/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/43 7: [ OK ] Angle/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/44 7: [ OK ] Angle/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/45 7: [ OK ] Angle/ListedForcesTest.Ifunc/45 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/46 7: [ OK ] Angle/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/47 7: [ OK ] Angle/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/48 7: [ OK ] Angle/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/49 7: [ OK ] Angle/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/50 7: [ OK ] Angle/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/51 7: [ OK ] Angle/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/52 7: [ OK ] Angle/ListedForcesTest.Ifunc/52 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/53 7: [ OK ] Angle/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/54 7: [ OK ] Angle/ListedForcesTest.Ifunc/54 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/55 7: [ OK ] Angle/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/56 7: [ OK ] Angle/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/57 7: [ OK ] Angle/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/58 7: [ OK ] Angle/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/59 7: [ OK ] Angle/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/60 7: [ OK ] Angle/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/61 7: [ OK ] Angle/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/62 7: [ OK ] Angle/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/63 7: [ OK ] Angle/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/64 7: [ OK ] Angle/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/65 7: [ OK ] Angle/ListedForcesTest.Ifunc/65 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/66 7: [ OK ] Angle/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/67 7: [ OK ] Angle/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/68 7: [ OK ] Angle/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/69 7: [ OK ] Angle/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/70 7: [ OK ] Angle/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/71 7: [ OK ] Angle/ListedForcesTest.Ifunc/71 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/72 7: [ OK ] Angle/ListedForcesTest.Ifunc/72 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/73 7: [ OK ] Angle/ListedForcesTest.Ifunc/73 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/74 7: [ OK ] Angle/ListedForcesTest.Ifunc/74 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/75 7: [ OK ] Angle/ListedForcesTest.Ifunc/75 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/76 7: [ OK ] Angle/ListedForcesTest.Ifunc/76 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/77 7: [ OK ] Angle/ListedForcesTest.Ifunc/77 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/78 7: [ OK ] Angle/ListedForcesTest.Ifunc/78 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/79 7: [ OK ] Angle/ListedForcesTest.Ifunc/79 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/80 7: [ OK ] Angle/ListedForcesTest.Ifunc/80 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/81 7: [ OK ] Angle/ListedForcesTest.Ifunc/81 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/82 7: [ OK ] Angle/ListedForcesTest.Ifunc/82 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/83 7: [ OK ] Angle/ListedForcesTest.Ifunc/83 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/84 7: [ OK ] Angle/ListedForcesTest.Ifunc/84 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/85 7: [ OK ] Angle/ListedForcesTest.Ifunc/85 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/86 7: [ OK ] Angle/ListedForcesTest.Ifunc/86 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/87 7: [ OK ] Angle/ListedForcesTest.Ifunc/87 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/88 7: [ OK ] Angle/ListedForcesTest.Ifunc/88 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/89 7: [ OK ] Angle/ListedForcesTest.Ifunc/89 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/90 7: [ OK ] Angle/ListedForcesTest.Ifunc/90 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/91 7: [ OK ] Angle/ListedForcesTest.Ifunc/91 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/92 7: [ OK ] Angle/ListedForcesTest.Ifunc/92 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/93 7: [ OK ] Angle/ListedForcesTest.Ifunc/93 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/94 7: [ OK ] Angle/ListedForcesTest.Ifunc/94 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/95 7: [ OK ] Angle/ListedForcesTest.Ifunc/95 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/96 7: [ OK ] Angle/ListedForcesTest.Ifunc/96 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/97 7: [ OK ] Angle/ListedForcesTest.Ifunc/97 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/98 7: [ OK ] Angle/ListedForcesTest.Ifunc/98 (0 ms) 7: [----------] 99 tests from Angle/ListedForcesTest (9 ms total) 7: 7: [----------] 54 tests from Dihedral/ListedForcesTest 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/18 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/19 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/19 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/20 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/21 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/22 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/23 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/24 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/25 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/26 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/27 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/28 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/29 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/30 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/30 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/31 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/32 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/33 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/34 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/35 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/36 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/37 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/38 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/39 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/40 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/41 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/42 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/43 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/44 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/45 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/45 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/46 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/47 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/48 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/49 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/50 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/51 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/52 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/53 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Dihedral/ListedForcesTest (6 ms total) 7: 7: [----------] 36 tests from Polarize/ListedForcesTest 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 7: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 7: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 7: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 7: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 7: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 7: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 7: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 7: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 7: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 7: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 7: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 7: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/12 7: [ OK ] Polarize/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/13 7: [ OK ] Polarize/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/14 7: [ OK ] Polarize/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/15 7: [ OK ] Polarize/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/16 7: [ OK ] Polarize/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/17 7: [ OK ] Polarize/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/18 7: [ OK ] Polarize/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/19 7: [ OK ] Polarize/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/20 7: [ OK ] Polarize/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/21 7: [ OK ] Polarize/ListedForcesTest.Ifunc/21 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/22 7: [ OK ] Polarize/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/23 7: [ OK ] Polarize/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/24 7: [ OK ] Polarize/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/25 7: [ OK ] Polarize/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/26 7: [ OK ] Polarize/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/27 7: [ OK ] Polarize/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/28 7: [ OK ] Polarize/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/29 7: [ OK ] Polarize/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/30 7: [ OK ] Polarize/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/31 7: [ OK ] Polarize/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/32 7: [ OK ] Polarize/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/33 7: [ OK ] Polarize/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/34 7: [ OK ] Polarize/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/35 7: [ OK ] Polarize/ListedForcesTest.Ifunc/35 (0 ms) 7: [----------] 36 tests from Polarize/ListedForcesTest (2 ms total) 7: 7: [----------] 54 tests from Restraints/ListedForcesTest 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 7: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 7: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 7: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 7: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 7: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 7: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 7: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 7: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 7: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 7: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 7: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 7: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 7: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 7: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 7: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 7: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 7: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 7: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/18 7: [ OK ] Restraints/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/19 7: [ OK ] Restraints/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/20 7: [ OK ] Restraints/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/21 7: [ OK ] Restraints/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/22 7: [ OK ] Restraints/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/23 7: [ OK ] Restraints/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/24 7: [ OK ] Restraints/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/25 7: [ OK ] Restraints/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/26 7: [ OK ] Restraints/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/27 7: [ OK ] Restraints/ListedForcesTest.Ifunc/27 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/28 7: [ OK ] Restraints/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/29 7: [ OK ] Restraints/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/30 7: [ OK ] Restraints/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/31 7: [ OK ] Restraints/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/32 7: [ OK ] Restraints/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/33 7: [ OK ] Restraints/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/34 7: [ OK ] Restraints/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/35 7: [ OK ] Restraints/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/36 7: [ OK ] Restraints/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/37 7: [ OK ] Restraints/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/38 7: [ OK ] Restraints/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/39 7: [ OK ] Restraints/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/40 7: [ OK ] Restraints/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/41 7: [ OK ] Restraints/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/42 7: [ OK ] Restraints/ListedForcesTest.Ifunc/42 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/43 7: [ OK ] Restraints/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/44 7: [ OK ] Restraints/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/45 7: [ OK ] Restraints/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/46 7: [ OK ] Restraints/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/47 7: [ OK ] Restraints/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/48 7: [ OK ] Restraints/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/49 7: [ OK ] Restraints/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/50 7: [ OK ] Restraints/ListedForcesTest.Ifunc/50 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/51 7: [ OK ] Restraints/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/52 7: [ OK ] Restraints/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/53 7: [ OK ] Restraints/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Restraints/ListedForcesTest (6 ms total) 7: 7: [----------] Global test environment tear-down 7: [==========] 315 tests from 5 test cases ran. (30 ms total) 7: [ PASSED ] 315 tests. 7/52 Test #7: ListedForcesTest .................... Passed 0.05 sec test 8 Start 8: CommandLineUnitTests 8: Test command: /<>/build/basic/bin/commandline-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/CommandLineUnitTests.xml" 8: Test timeout computed to be: 30 8: [==========] Running 59 tests from 7 test cases. 8: [----------] Global test environment set-up. 8: [----------] 3 tests from CommandLineHelpModuleTest 8: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 8: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 8: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 8: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 8: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 8: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) 8: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 8: 8: [----------] 7 tests from CommandLineHelpWriterTest 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 8: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (1 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 8: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 8: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) 8: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 8: 8: [----------] 6 tests from CommandLineModuleManagerTest 8: [ RUN ] CommandLineModuleManagerTest.RunsModule 8: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (1 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 8: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) 8: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total) 8: 8: [----------] 13 tests from CommandLineParserTest 8: [ RUN ] CommandLineParserTest.HandlesSingleValues 8: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument 8: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 8: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesString 8: [ OK ] CommandLineParserTest.HandlesString (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues 8: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 8: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers 8: [ OK ] CommandLineParserTest.HandlesOptionsStartingWithNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesSkipUnknown 8: [ OK ] CommandLineParserTest.HandlesSkipUnknown (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsPositionalArgumentsByDefault 8: [ OK ] CommandLineParserTest.RejectsPositionalArgumentsByDefault (0 ms) 8: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 8: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 8: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 8: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) 8: [----------] 13 tests from CommandLineParserTest (0 ms total) 8: 8: [----------] 6 tests from CommandLineProgramContextTest 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromPath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) 8: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 8: 8: [----------] 3 tests from OutputNamesTest 8: [ RUN ] OutputNamesTest.CanBeSuffixed 8: [ OK ] OutputNamesTest.CanBeSuffixed (0 ms) 8: [ RUN ] OutputNamesTest.HasSuffixFromNoAppend 8: [ OK ] OutputNamesTest.HasSuffixFromNoAppend (0 ms) 8: [ RUN ] OutputNamesTest.CanHavePartNumberAdded 8: [ OK ] OutputNamesTest.CanHavePartNumberAdded (0 ms) 8: [----------] 3 tests from OutputNamesTest (0 ms total) 8: 8: [----------] 21 tests from ParseCommonArgsTest 8: [ RUN ] ParseCommonArgsTest.ParsesIntegerArgs 8: [ OK ] ParseCommonArgsTest.ParsesIntegerArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesInt64Args 8: [ OK ] ParseCommonArgsTest.ParsesInt64Args (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesRealArgs 8: [ OK ] ParseCommonArgsTest.ParsesRealArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesStringArgs 8: [ OK ] ParseCommonArgsTest.ParsesStringArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 8: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 8: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesEnumArgs 8: [ OK ] ParseCommonArgsTest.ParsesEnumArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgs 8: [ OK ] ParseCommonArgsTest.ParsesFileArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaults 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension 8: [ OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 8: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles 8: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 8: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 8: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 8: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) 8: [----------] 21 tests from ParseCommonArgsTest (2 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 59 tests from 7 test cases ran. (5 ms total) 8: [ PASSED ] 59 tests. 8/52 Test #8: CommandLineUnitTests ................ Passed 0.01 sec test 9 Start 9: DomDecTests 9: Test command: /<>/build/basic/bin/domdec-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/DomDecTests.xml" 9: Test timeout computed to be: 30 9: [==========] Running 9 tests from 2 test cases. 9: [----------] Global test environment set-up. 9: [----------] 7 tests from HashedMap 9: [ RUN ] HashedMap.InsertsFinds 9: [ OK ] HashedMap.InsertsFinds (0 ms) 9: [ RUN ] HashedMap.NegativeKeysWork 9: [ OK ] HashedMap.NegativeKeysWork (0 ms) 9: [ RUN ] HashedMap.InsertsErases 9: [ OK ] HashedMap.InsertsErases (0 ms) 9: [ RUN ] HashedMap.InsertsOrAssigns 9: [ OK ] HashedMap.InsertsOrAssigns (0 ms) 9: [ RUN ] HashedMap.Clears 9: [ OK ] HashedMap.Clears (0 ms) 9: [ RUN ] HashedMap.LinkedEntries 9: [ OK ] HashedMap.LinkedEntries (0 ms) 9: [ RUN ] HashedMap.ResizesTable 9: [ OK ] HashedMap.ResizesTable (0 ms) 9: [----------] 7 tests from HashedMap (0 ms total) 9: 9: [----------] 2 tests from LocalAtomSetManager 9: [ RUN ] LocalAtomSetManager.CanAddEmptyLocalAtomSet 9: [ OK ] LocalAtomSetManager.CanAddEmptyLocalAtomSet (0 ms) 9: [ RUN ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices 9: [ OK ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices (0 ms) 9: [----------] 2 tests from LocalAtomSetManager (0 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 9 tests from 2 test cases ran. (1 ms total) 9: [ PASSED ] 9 tests. 9/52 Test #9: DomDecTests ......................... Passed 0.01 sec test 10 Start 10: EwaldUnitTests 10: Test command: /<>/build/basic/bin/ewald-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/EwaldUnitTests.xml" 10: Test timeout computed to be: 30 10: [==========] Running 257 tests from 10 test cases. 10: [----------] Global test environment set-up. 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (1 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (3 ms total) 10: 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (4 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (27 ms total) 10: 10: [----------] 144 tests from SaneInput/PmeGatherTest 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/9 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/12 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/14 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/15 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/16 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/16 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/17 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/17 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/18 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/18 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/19 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/19 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/20 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/20 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/21 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/21 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/22 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/22 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/23 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/23 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/24 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/24 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/25 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/25 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/26 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/26 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/27 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/27 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/28 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/28 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/29 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/29 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/30 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/30 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/31 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/31 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/32 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/32 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/33 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/33 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/34 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/34 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/35 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/35 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/36 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/36 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/37 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/37 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/38 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/38 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/39 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/39 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/40 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/40 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/41 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/41 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/42 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/42 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/43 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/43 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/44 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/44 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/45 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/45 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/46 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/46 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/47 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/47 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/48 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/48 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/49 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/49 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/50 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/50 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/51 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/51 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/52 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/52 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/53 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/53 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/54 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/54 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/55 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/55 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/56 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/56 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/57 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/57 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/58 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/58 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/59 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/59 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/60 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/60 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/61 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/61 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/62 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/62 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/63 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/63 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/64 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/64 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/65 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/65 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/66 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/66 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/67 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/67 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/68 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/68 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/69 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/69 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/70 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/70 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/71 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/71 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/72 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/72 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/73 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/73 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/74 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/74 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/75 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/75 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/76 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/76 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/77 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/77 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/78 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/78 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/79 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/79 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/80 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/80 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/81 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/81 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/82 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/82 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/83 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/83 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/84 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/84 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/85 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/85 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/86 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/86 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/87 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/87 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/88 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/88 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/89 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/89 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/90 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/90 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/91 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/91 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/92 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/92 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/93 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/93 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/94 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/94 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/95 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/95 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/96 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/96 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/97 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/97 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/98 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/98 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/99 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/99 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/100 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/100 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/101 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/101 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/102 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/102 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/103 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/103 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/104 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/104 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/105 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/105 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/106 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/106 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/107 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/107 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/108 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/108 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/109 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/109 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/110 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/110 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/111 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/111 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/112 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/112 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/113 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/113 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/114 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/114 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/115 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/115 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/116 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/116 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/117 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/117 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/118 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/118 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/119 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/119 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/120 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/120 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/121 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/121 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/122 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/122 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/123 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/123 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/124 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/124 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/125 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/125 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/126 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/126 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/127 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/127 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/128 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/128 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/129 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/129 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/130 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/130 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/131 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/131 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/132 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/132 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/133 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/133 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/134 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/134 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/135 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/135 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/136 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/136 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/137 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/137 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/138 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/138 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/139 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/139 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/140 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/140 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/141 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/141 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/142 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/142 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/143 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/143 (0 ms) 10: [----------] 144 tests from SaneInput/PmeGatherTest (49 ms total) 10: 10: [----------] 16 tests from SaneInput/PmeSolveTest 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/12 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/13 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/15 (1 ms) 10: [----------] 16 tests from SaneInput/PmeSolveTest (11 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest (4 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest (7 ms total) 10: 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 (1 ms) 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest (11 ms total) 10: 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 (1 ms) 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest (11 ms total) 10: 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 (2 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 (2 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 (2 ms) 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest (14 ms total) 10: 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 (4 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 (4 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 (3 ms) 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest (34 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 257 tests from 10 test cases ran. (186 ms total) 10: [ PASSED ] 257 tests. 10/52 Test #10: EwaldUnitTests ...................... Passed 0.21 sec test 11 Start 11: FFTUnitTests 11: Test command: /<>/build/basic/bin/fft-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/FFTUnitTests.xml" 11: Test timeout computed to be: 30 11: [==========] Running 14 tests from 4 test cases. 11: [----------] Global test environment set-up. 11: [----------] 2 tests from ManyFFTTest 11: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 11: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (15 ms) 11: [----------] 2 tests from ManyFFTTest (19 ms total) 11: 11: [----------] 1 test from FFTTest 11: [ RUN ] FFTTest.Real2DLength18_15Test 11: [ OK ] FFTTest.Real2DLength18_15Test (4 ms) 11: [----------] 1 test from FFTTest (4 ms total) 11: 11: [----------] 1 test from FFFTest3D 11: [ RUN ] FFFTest3D.Real5_6_9 11: [ OK ] FFFTest3D.Real5_6_9 (1 ms) 11: [----------] 1 test from FFFTest3D (1 ms total) 11: 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (8 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (12 ms) 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (26 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 14 tests from 4 test cases ran. (50 ms total) 11: [ PASSED ] 14 tests. 11/52 Test #11: FFTUnitTests ........................ Passed 0.06 sec test 12 Start 12: GpuUtilsUnitTests 12: Test command: /<>/build/basic/bin/gpu_utils-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/GpuUtilsUnitTests.xml" 12: Test timeout computed to be: 30 12: [==========] Running 62 tests from 20 test cases. 12: [----------] Global test environment set-up. 12: [----------] 2 tests from ClfftInitializer 12: [ RUN ] ClfftInitializer.SingleInitializationWorks 12: [ OK ] ClfftInitializer.SingleInitializationWorks (0 ms) 12: [ RUN ] ClfftInitializer.TwoInitializationsWork 12: [ OK ] ClfftInitializer.TwoInitializationsWork (0 ms) 12: [----------] 2 tests from ClfftInitializer (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/0, where TypeParam = int 12: [ RUN ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/0.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/0.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/1, where TypeParam = float 12: [ RUN ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/1.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/1.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/2.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/2.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/2 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/3.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/3.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/3 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/0 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/1, where TypeParam = float 12: [ RUN ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/1 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMem/0.CreateVector 12: [ OK ] HostAllocatorTestNoMem/0.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/0.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/0.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Swap 12: [ OK ] HostAllocatorTestNoMem/0.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Comparison 12: [ OK ] HostAllocatorTestNoMem/0.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/0 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/1, where TypeParam = float 12: [ RUN ] HostAllocatorTestNoMem/1.CreateVector 12: [ OK ] HostAllocatorTestNoMem/1.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/1.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/1.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Swap 12: [ OK ] HostAllocatorTestNoMem/1.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Comparison 12: [ OK ] HostAllocatorTestNoMem/1.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/1 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMem/2.CreateVector 12: [ OK ] HostAllocatorTestNoMem/2.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/2.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/2.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Swap 12: [ OK ] HostAllocatorTestNoMem/2.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Comparison 12: [ OK ] HostAllocatorTestNoMem/2.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTestNoMem/3.CreateVector 12: [ OK ] HostAllocatorTestNoMem/3.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/3.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/3.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Swap 12: [ OK ] HostAllocatorTestNoMem/3.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Comparison 12: [ OK ] HostAllocatorTestNoMem/3.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/3 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1, where TypeParam = float 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2 (0 ms total) 12: 12: [----------] 1 test from HostAllocatorUntypedTest 12: [ RUN ] HostAllocatorUntypedTest.Comparison 12: [ OK ] HostAllocatorUntypedTest.Comparison (0 ms) 12: [----------] 1 test from HostAllocatorUntypedTest (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.Move 12: [ OK ] AllocatorTest/0.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/0 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.Move 12: [ OK ] AllocatorTest/1.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/1 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 12: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.Move 12: [ OK ] AllocatorTest/2.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/2 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.Move 12: [ OK ] AllocatorTest/3.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/3 (0 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 62 tests from 20 test cases ran. (1 ms total) 12: [ PASSED ] 62 tests. 12/52 Test #12: GpuUtilsUnitTests ................... Passed 0.01 sec test 13 Start 13: HardwareUnitTests 13: Test command: /<>/build/basic/bin/hardware-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/HardwareUnitTests.xml" 13: Test timeout computed to be: 30 13: [==========] Running 4 tests from 1 test case. 13: [----------] Global test environment set-up. 13: [----------] 4 tests from HardwareTopologyTest 13: [ RUN ] HardwareTopologyTest.Execute 13: [ OK ] HardwareTopologyTest.Execute (7 ms) 13: [ RUN ] HardwareTopologyTest.HwlocExecute 13: [ OK ] HardwareTopologyTest.HwlocExecute (6 ms) 13: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 13: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (5 ms) 13: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 13: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (5 ms) 13: [----------] 4 tests from HardwareTopologyTest (24 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 4 tests from 1 test case ran. (24 ms total) 13: [ PASSED ] 4 tests. 13/52 Test #13: HardwareUnitTests ................... Passed 0.03 sec test 14 Start 14: MathUnitTests 14: Test command: /<>/build/basic/bin/math-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MathUnitTests.xml" 14: Test timeout computed to be: 30 14: [==========] Running 204 tests from 29 test cases. 14: [----------] Global test environment set-up. 14: [----------] 1 test from EmptyArrayRefWithPaddingTest 14: [ RUN ] EmptyArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest 14: [ RUN ] EmptyConstArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyConstArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/1 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/2, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/2 (0 ms total) 14: 14: [----------] 8 tests from TranslateAndScaleTest 14: [ RUN ] TranslateAndScaleTest.identityTransformation 14: [ OK ] TranslateAndScaleTest.identityTransformation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationWithIdentityScaling 14: [ OK ] TranslateAndScaleTest.translationWithIdentityScaling (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingWithZeroTranslation 14: [ OK ] TranslateAndScaleTest.scalingWithZeroTranslation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivial 14: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingIdentity 14: [ OK ] TranslateAndScaleTest.scalingIdentity (1 ms) 14: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 14: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseNoZero 14: [ OK ] TranslateAndScaleTest.scalingInverseNoZero (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero 14: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 14: [----------] 8 tests from TranslateAndScaleTest (1 ms total) 14: 14: [----------] 12 tests from DensitySimilarityTest 14: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero 14: [ OK ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (12 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 14: [----------] 12 tests from DensitySimilarityTest (38 ms total) 14: 14: [----------] 6 tests from StructureSimilarityTest 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRho 14: [ OK ] StructureSimilarityTest.YieldsCorrectRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) 14: [----------] 6 tests from StructureSimilarityTest (0 ms total) 14: 14: [----------] 8 tests from ExponentialMovingAverage 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (0 ms) 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 14: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue 14: [ OK ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.YieldsCorrectValue 14: [ OK ] ExponentialMovingAverage.YieldsCorrectValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.SetAverageCorrectly 14: [ OK ] ExponentialMovingAverage.SetAverageCorrectly (0 ms) 14: [ RUN ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing 14: [ OK ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing (0 ms) 14: [ RUN ] ExponentialMovingAverage.InverseLagTimeCorrect 14: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 14: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 14: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (0 ms) 14: [----------] 8 tests from ExponentialMovingAverage (0 ms total) 14: 14: [----------] 21 tests from FunctionTest 14: [ RUN ] FunctionTest.StaticLog2 14: [ OK ] FunctionTest.StaticLog2 (0 ms) 14: [ RUN ] FunctionTest.Log2I32Bit 14: [ OK ] FunctionTest.Log2I32Bit (0 ms) 14: [ RUN ] FunctionTest.Log2I64Bit 14: [ OK ] FunctionTest.Log2I64Bit (0 ms) 14: [ RUN ] FunctionTest.GreatestCommonDivisor 14: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 14: [ RUN ] FunctionTest.InvsqrtFloat 14: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvsqrtDouble 14: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvsqrtInteger 14: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 14: [ RUN ] FunctionTest.InvcbrtFloat 14: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvcbrtDouble 14: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvcbrtInteger 14: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 14: [ RUN ] FunctionTest.SixthrootFloat 14: [ OK ] FunctionTest.SixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.SixthrootDouble 14: [ OK ] FunctionTest.SixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.SixthrootInteger 14: [ OK ] FunctionTest.SixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootFloat 14: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootDouble 14: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootInteger 14: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.Powers 14: [ OK ] FunctionTest.Powers (0 ms) 14: [ RUN ] FunctionTest.ErfInvFloat 14: [ OK ] FunctionTest.ErfInvFloat (0 ms) 14: [ RUN ] FunctionTest.ErfInvDouble 14: [ OK ] FunctionTest.ErfInvDouble (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) 14: [----------] 21 tests from FunctionTest (1 ms total) 14: 14: [----------] 4 tests from GaussianOn1DLattice 14: [ RUN ] GaussianOn1DLattice.sumsCloseToOne 14: [ OK ] GaussianOn1DLattice.sumsCloseToOne (0 ms) 14: [ RUN ] GaussianOn1DLattice.isCorrect 14: [ OK ] GaussianOn1DLattice.isCorrect (0 ms) 14: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 14: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 14: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 14: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) 14: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 14: 14: [----------] 9 tests from GaussTransformTest 14: [ RUN ] GaussTransformTest.isZeroUponConstruction 14: [ OK ] GaussTransformTest.isZeroUponConstruction (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss 14: [ OK ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAfterSettingZero 14: [ OK ] GaussTransformTest.isZeroAfterSettingZero (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinX 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinX (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinY 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinY (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinZ 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinZ (0 ms) 14: [ RUN ] GaussTransformTest.complementaryGaussAddToZero 14: [ OK ] GaussTransformTest.complementaryGaussAddToZero (0 ms) 14: [ RUN ] GaussTransformTest.centerGaussianInCubeHasExpectedValues 14: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 14: [ RUN ] GaussTransformTest.view 14: [ OK ] GaussTransformTest.view (0 ms) 14: [----------] 9 tests from GaussTransformTest (0 ms total) 14: 14: [----------] 3 tests from DensityFittingForce 14: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity 14: [ OK ] DensityFittingForce.isZeroWhenMatchingDensity (0 ms) 14: [ RUN ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections 14: [ OK ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections (0 ms) 14: [ RUN ] DensityFittingForce.pullsTowardsDerivative 14: [ OK ] DensityFittingForce.pullsTowardsDerivative (0 ms) 14: [----------] 3 tests from DensityFittingForce (0 ms total) 14: 14: [----------] 2 tests from InvertMatrixTest 14: [ RUN ] InvertMatrixTest.IdentityIsImpotent 14: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertMatrixTest.ComputesInverse 14: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) 14: [----------] 2 tests from InvertMatrixTest (0 ms total) 14: 14: [----------] 2 tests from InvertBoxMatrixTest 14: [ RUN ] InvertBoxMatrixTest.IdentityIsImpotent 14: [ OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertBoxMatrixTest.ComputesInverseInPlace 14: [ OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms) 14: [----------] 2 tests from InvertBoxMatrixTest (0 ms total) 14: 14: [----------] 15 tests from MatrixTest 14: [ RUN ] MatrixTest.canSetFromArray 14: [ OK ] MatrixTest.canSetFromArray (0 ms) 14: [ RUN ] MatrixTest.canSetStaticallyFromList 14: [ OK ] MatrixTest.canSetStaticallyFromList (0 ms) 14: [ RUN ] MatrixTest.canConstructAndFill 14: [ OK ] MatrixTest.canConstructAndFill (0 ms) 14: [ RUN ] MatrixTest.canSetValues 14: [ OK ] MatrixTest.canSetValues (0 ms) 14: [ RUN ] MatrixTest.canCopyAssign 14: [ OK ] MatrixTest.canCopyAssign (0 ms) 14: [ RUN ] MatrixTest.canSwap 14: [ OK ] MatrixTest.canSwap (0 ms) 14: [ RUN ] MatrixTest.staticMultiDimArrayExtent 14: [ OK ] MatrixTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MatrixTest.determinantWorks 14: [ OK ] MatrixTest.determinantWorks (0 ms) 14: [ RUN ] MatrixTest.noninvertableDeterminantIsZero 14: [ OK ] MatrixTest.noninvertableDeterminantIsZero (0 ms) 14: [ RUN ] MatrixTest.determinantOfDiagonalMatrix 14: [ OK ] MatrixTest.determinantOfDiagonalMatrix (0 ms) 14: [ RUN ] MatrixTest.traceWorks 14: [ OK ] MatrixTest.traceWorks (0 ms) 14: [ RUN ] MatrixTest.transposeWorks 14: [ OK ] MatrixTest.transposeWorks (0 ms) 14: [ RUN ] MatrixTest.transposeOfSymmetricMatrix 14: [ OK ] MatrixTest.transposeOfSymmetricMatrix (0 ms) 14: [ RUN ] MatrixTest.canCreateFromLegacyMatrix 14: [ OK ] MatrixTest.canCreateFromLegacyMatrix (0 ms) 14: [ RUN ] MatrixTest.canFillLegacyMatrix 14: [ OK ] MatrixTest.canFillLegacyMatrix (0 ms) 14: [----------] 15 tests from MatrixTest (0 ms total) 14: 14: [----------] 25 tests from MultiDimArrayTest 14: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic 14: [ OK ] MultiDimArrayTest.canConstructAndFillStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canConstructAndFillDynamic 14: [ OK ] MultiDimArrayTest.canConstructAndFillDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInStatic 14: [ OK ] MultiDimArrayTest.canSetValuesInStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInDynamic 14: [ OK ] MultiDimArrayTest.canSetValuesInDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructStatic 14: [ OK ] MultiDimArrayTest.canMoveConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructDynamic 14: [ OK ] MultiDimArrayTest.canMoveConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignStatic 14: [ OK ] MultiDimArrayTest.canMoveAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignDynamic 14: [ OK ] MultiDimArrayTest.canMoveAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructStatic 14: [ OK ] MultiDimArrayTest.canCopyConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructDynamic 14: [ OK ] MultiDimArrayTest.canCopyConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignStatic 14: [ OK ] MultiDimArrayTest.canCopyAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignDynamic 14: [ OK ] MultiDimArrayTest.canCopyAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapStatic 14: [ OK ] MultiDimArrayTest.canSwapStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapDynamic 14: [ OK ] MultiDimArrayTest.canSwapDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayFromArray 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayFromArray (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToView 14: [ OK ] MultiDimArrayTest.conversionToView (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToConstView 14: [ OK ] MultiDimArrayTest.conversionToConstView (0 ms) 14: [ RUN ] MultiDimArrayTest.viewBegin 14: [ OK ] MultiDimArrayTest.viewBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.viewEnd 14: [ OK ] MultiDimArrayTest.viewEnd (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstBegin 14: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstEnd 14: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) 14: [----------] 25 tests from MultiDimArrayTest (0 ms total) 14: 14: [----------] 4 tests from MultiDimArrayToMdSpanTest 14: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.convertsToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.constArrayToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.constArrayToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan (0 ms) 14: [----------] 4 tests from MultiDimArrayToMdSpanTest (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/0, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/0.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/0.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanCopyAssign 14: [ OK ] PaddedVectorTest/0.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanMoveAssign 14: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanSwap 14: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/0 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/1, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/1.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/1.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanCopyAssign 14: [ OK ] PaddedVectorTest/1.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanMoveAssign 14: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanSwap 14: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/1 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/2, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/2.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/2.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanCopyAssign 14: [ OK ] PaddedVectorTest/2.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanMoveAssign 14: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanSwap 14: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/2 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/3.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/3.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanCopyAssign 14: [ OK ] PaddedVectorTest/3.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanMoveAssign 14: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanSwap 14: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/3 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/4.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/4.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanCopyAssign 14: [ OK ] PaddedVectorTest/4.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanMoveAssign 14: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanSwap 14: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/4 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/5.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/5.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanCopyAssign 14: [ OK ] PaddedVectorTest/5.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanMoveAssign 14: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanSwap 14: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/5 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/6.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/6.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanCopyAssign 14: [ OK ] PaddedVectorTest/6.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanMoveAssign 14: [ OK ] PaddedVectorTest/6.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanSwap 14: [ OK ] PaddedVectorTest/6.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/6 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/7, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/7.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/7.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanCopyAssign 14: [ OK ] PaddedVectorTest/7.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanMoveAssign 14: [ OK ] PaddedVectorTest/7.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanSwap 14: [ OK ] PaddedVectorTest/7.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/7 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/8, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/8.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/8.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanCopyAssign 14: [ OK ] PaddedVectorTest/8.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanMoveAssign 14: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanSwap 14: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/8 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/9.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/9.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanCopyAssign 14: [ OK ] PaddedVectorTest/9.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanMoveAssign 14: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanSwap 14: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/9 (0 ms total) 14: 14: [----------] 37 tests from RVecTest 14: [ RUN ] RVecTest.CanBeStoredInVector 14: [ OK ] RVecTest.CanBeStoredInVector (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyFrom_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyTo_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAsMutable_rvec 14: [ OK ] RVecTest.WorksAsMutable_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Array 14: [ OK ] RVecTest.WorksAs_rvec_Array (0 ms) 14: [ RUN ] RVecTest.CanAddRVecToRvec 14: [ OK ] RVecTest.CanAddRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanAddAssignRVecToRvec 14: [ OK ] RVecTest.CanAddAssignRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractRVecFromRvec 14: [ OK ] RVecTest.CanSubtractRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractAssignRVecFromRvec 14: [ OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanDotProductRVecByRvec 14: [ OK ] RVecTest.CanDotProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanCrossProductRVecByRvec 14: [ OK ] RVecTest.CanCrossProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVecInplace 14: [ OK ] RVecTest.CanDivideRVecInplace (0 ms) 14: [ RUN ] RVecTest.CanScaleRVec 14: [ OK ] RVecTest.CanScaleRVec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVec 14: [ OK ] RVecTest.CanDivideRVec (0 ms) 14: [ RUN ] RVecTest.CanDoUnitvFromRVec 14: [ OK ] RVecTest.CanDoUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanSqLengthOfRVec 14: [ OK ] RVecTest.CanSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanLengthOfRVec 14: [ OK ] RVecTest.CanLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToRVec 14: [ OK ] RVecTest.CanCastToRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToDVec 14: [ OK ] RVecTest.CanCastToDVec (0 ms) 14: [ RUN ] RVecTest.CanLeftScalarMultiply 14: [ OK ] RVecTest.CanLeftScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanRightScalarMultiply 14: [ OK ] RVecTest.CanRightScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanGetUnitvFromRVec 14: [ OK ] RVecTest.CanGetUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanGetSqLengthOfRVec 14: [ OK ] RVecTest.CanGetSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanGetLengthOfRVec 14: [ OK ] RVecTest.CanGetLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoCrossProductOfRVec 14: [ OK ] RVecTest.CanDoCrossProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoDotProductOfRVec 14: [ OK ] RVecTest.CanDoDotProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanScaleByVector 14: [ OK ] RVecTest.CanScaleByVector (0 ms) 14: [ RUN ] RVecTest.asIVec 14: [ OK ] RVecTest.asIVec (0 ms) 14: [ RUN ] RVecTest.elementWiseMin 14: [ OK ] RVecTest.elementWiseMin (0 ms) 14: [ RUN ] RVecTest.elementWiseMax 14: [ OK ] RVecTest.elementWiseMax (0 ms) 14: [ RUN ] RVecTest.WorksAs_dvec_Reference 14: [ OK ] RVecTest.WorksAs_dvec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_ivec_Reference 14: [ OK ] RVecTest.WorksAs_ivec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Reference 14: [ OK ] RVecTest.WorksAs_rvec_Reference (0 ms) 14: [ RUN ] RVecTest.CopyConstructorWorks 14: [ OK ] RVecTest.CopyConstructorWorks (0 ms) 14: [ RUN ] RVecTest.CopyAssignmentWorks 14: [ OK ] RVecTest.CopyAssignmentWorks (0 ms) 14: [ RUN ] RVecTest.MoveConstructorWorks 14: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 14: [ RUN ] RVecTest.MoveAssignmentWorks 14: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) 14: [----------] 37 tests from RVecTest (0 ms total) 14: 14: [----------] Global test environment tear-down 14: [==========] 204 tests from 29 test cases ran. (41 ms total) 14: [ PASSED ] 204 tests. 14/52 Test #14: MathUnitTests ....................... Passed 0.05 sec test 15 Start 15: MdrunUtilityUnitTests 15: Test command: /<>/build/basic/bin/mdrunutility-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MdrunUtilityUnitTests.xml" 15: Test timeout computed to be: 30 15: [==========] Running 17 tests from 1 test case. 15: [----------] Global test environment set-up. 15: [----------] 17 tests from ThreadAffinityTest 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 15: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 15: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (1 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithUnknownHardware 15: [ OK ] ThreadAffinityTest.DoesNothingWithUnknownHardware (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooManyThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooManyThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeOffset 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeOffset (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeStride 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeStride (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithAuto 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 15: NOTE: Affinity setting failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (1 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 15: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 15: NOTE: Affinity setting for 1/2 threads failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) 15: [----------] 17 tests from ThreadAffinityTest (2 ms total) 15: 15: [----------] Global test environment tear-down 15: [==========] 17 tests from 1 test case ran. (2 ms total) 15: [ PASSED ] 17 tests. 15/52 Test #15: MdrunUtilityUnitTests ............... Passed 0.01 sec test 16 Start 16: MdrunUtilityMpiUnitTests 16: Test command: /<>/build/basic/bin/mdrunutility-mpi-test "-ntmpi" "4" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MdrunUtilityMpiUnitTests.xml" 16: Test timeout computed to be: 30 16: [==========] Running 13 tests from 2 test cases. 16: [----------] Global test environment set-up. 16: [----------] 6 tests from ThreadAffinityMultiRankTest 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 16: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (5 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 16: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 16: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 16: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms) 16: [----------] 6 tests from ThreadAffinityMultiRankTest (9 ms total) 16: 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (7 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (2 ms) 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (13 ms total) 16: 16: [----------] Global test environment tear-down 16: [==========] 13 tests from 2 test cases ran. (22 ms total) 16: [ PASSED ] 13 tests. 16/52 Test #16: MdrunUtilityMpiUnitTests ............ Passed 0.03 sec test 17 Start 17: MDSpanTests 17: Test command: /<>/build/basic/bin/mdspan-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MDSpanTests.xml" 17: Test timeout computed to be: 30 17: [==========] Running 32 tests from 7 test cases. 17: [----------] Global test environment set-up. 17: [----------] 4 tests from BasicAccessorPolicy 17: [ RUN ] BasicAccessorPolicy.Decay 17: [ OK ] BasicAccessorPolicy.Decay (0 ms) 17: [ RUN ] BasicAccessorPolicy.Access 17: [ OK ] BasicAccessorPolicy.Access (0 ms) 17: [ RUN ] BasicAccessorPolicy.Offset 17: [ OK ] BasicAccessorPolicy.Offset (0 ms) 17: [ RUN ] BasicAccessorPolicy.CopyAccessor 17: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) 17: [----------] 4 tests from BasicAccessorPolicy (0 ms total) 17: 17: [----------] 4 tests from ExtentsTest 17: [ RUN ] ExtentsTest.Construction 17: [ OK ] ExtentsTest.Construction (0 ms) 17: [ RUN ] ExtentsTest.PurelyStatic 17: [ OK ] ExtentsTest.PurelyStatic (0 ms) 17: [ RUN ] ExtentsTest.RankNought 17: [ OK ] ExtentsTest.RankNought (0 ms) 17: [ RUN ] ExtentsTest.Assignment 17: [ OK ] ExtentsTest.Assignment (1 ms) 17: [----------] 4 tests from ExtentsTest (1 ms total) 17: 17: [----------] 8 tests from MdSpanExtension 17: [ RUN ] MdSpanExtension.SlicingAllStatic 17: [ OK ] MdSpanExtension.SlicingAllStatic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingDynamic 17: [ OK ] MdSpanExtension.SlicingDynamic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingAllStatic3D 17: [ OK ] MdSpanExtension.SlicingAllStatic3D (0 ms) 17: [ RUN ] MdSpanExtension.SlicingEqualsView3D 17: [ OK ] MdSpanExtension.SlicingEqualsView3D (0 ms) 17: [ RUN ] MdSpanExtension.additionWorks 17: [ OK ] MdSpanExtension.additionWorks (0 ms) 17: [ RUN ] MdSpanExtension.subtractionWorks 17: [ OK ] MdSpanExtension.subtractionWorks (0 ms) 17: [ RUN ] MdSpanExtension.multiplicationWorks 17: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 17: [ RUN ] MdSpanExtension.divisionWorks 17: [ OK ] MdSpanExtension.divisionWorks (0 ms) 17: [----------] 8 tests from MdSpanExtension (1 ms total) 17: 17: [----------] 3 tests from LayoutTests 17: [ RUN ] LayoutTests.LayoutRightConstruction 17: [ OK ] LayoutTests.LayoutRightConstruction (0 ms) 17: [ RUN ] LayoutTests.LayoutRightProperties 17: [ OK ] LayoutTests.LayoutRightProperties (0 ms) 17: [ RUN ] LayoutTests.LayoutRightOperator 17: [ OK ] LayoutTests.LayoutRightOperator (0 ms) 17: [----------] 3 tests from LayoutTests (1 ms total) 17: 17: [----------] 1 test from MdSpanTest 17: [ RUN ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly 17: [ OK ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly (0 ms) 17: [----------] 1 test from MdSpanTest (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/0, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/0.Rank 17: [ OK ] MdSpanTest/0.Rank (0 ms) 17: [ RUN ] MdSpanTest/0.DynamicRank 17: [ OK ] MdSpanTest/0.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/0.Extents 17: [ OK ] MdSpanTest/0.Extents (0 ms) 17: [ RUN ] MdSpanTest/0.Strides 17: [ OK ] MdSpanTest/0.Strides (0 ms) 17: [ RUN ] MdSpanTest/0.Properties 17: [ OK ] MdSpanTest/0.Properties (0 ms) 17: [ RUN ] MdSpanTest/0.Operator 17: [ OK ] MdSpanTest/0.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/0 (1 ms total) 17: 17: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/1.Rank 17: [ OK ] MdSpanTest/1.Rank (0 ms) 17: [ RUN ] MdSpanTest/1.DynamicRank 17: [ OK ] MdSpanTest/1.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/1.Extents 17: [ OK ] MdSpanTest/1.Extents (0 ms) 17: [ RUN ] MdSpanTest/1.Strides 17: [ OK ] MdSpanTest/1.Strides (0 ms) 17: [ RUN ] MdSpanTest/1.Properties 17: [ OK ] MdSpanTest/1.Properties (0 ms) 17: [ RUN ] MdSpanTest/1.Operator 17: [ OK ] MdSpanTest/1.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/1 (1 ms total) 17: 17: [----------] Global test environment tear-down 17: [==========] 32 tests from 7 test cases ran. (5 ms total) 17: [ PASSED ] 32 tests. 17/52 Test #17: MDSpanTests ......................... Passed 0.01 sec test 18 Start 18: OnlineHelpUnitTests 18: Test command: /<>/build/basic/bin/onlinehelp-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/OnlineHelpUnitTests.xml" 18: Test timeout computed to be: 30 18: [==========] Running 22 tests from 4 test cases. 18: [----------] Global test environment set-up. 18: [----------] 6 tests from TextTableFormatterTest 18: [ RUN ] TextTableFormatterTest.HandlesBasicCase 18: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesIndentation 18: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 18: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 18: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) 18: [----------] 6 tests from TextTableFormatterTest (0 ms total) 18: 18: [----------] 3 tests from HelpManagerTest 18: [ RUN ] HelpManagerTest.HandlesRootTopic 18: [ OK ] HelpManagerTest.HandlesRootTopic (0 ms) 18: [ RUN ] HelpManagerTest.HandlesSubTopics 18: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 18: [ RUN ] HelpManagerTest.HandlesInvalidTopics 18: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) 18: [----------] 3 tests from HelpManagerTest (0 ms total) 18: 18: [----------] 2 tests from HelpTopicFormattingTest 18: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 18: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 18: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 18: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) 18: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 18: 18: [----------] 11 tests from HelpWriterContextTest 18: [ RUN ] HelpWriterContextTest.FormatsParagraphs 18: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs 18: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 18: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 18: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (1 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralText 18: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsBulletList 18: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 18: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 18: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsGridTable 18: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsTitles 18: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) 18: [----------] 11 tests from HelpWriterContextTest (1 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 22 tests from 4 test cases ran. (1 ms total) 18: [ PASSED ] 22 tests. 18/52 Test #18: OnlineHelpUnitTests ................. Passed 0.01 sec test 19 Start 19: OptionsUnitTests 19: Test command: /<>/build/basic/bin/options-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/OptionsUnitTests.xml" 19: Test timeout computed to be: 30 19: [==========] Running 110 tests from 18 test cases. 19: [----------] Global test environment set-up. 19: [----------] 5 tests from AbstractOptionStorageTest 19: [ RUN ] AbstractOptionStorageTest.HandlesSetInFinish 19: [ OK ] AbstractOptionStorageTest.HandlesSetInFinish (1 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueRemoval 19: [ OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 19: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) 19: [----------] 5 tests from AbstractOptionStorageTest (1 ms total) 19: 19: [----------] 8 tests from FileNameOptionTest 19: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredOptionWithoutValue 19: [ OK ] FileNameOptionTest.HandlesRequiredOptionWithoutValue (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalUnsetOption 19: [ OK ] FileNameOptionTest.HandlesOptionalUnsetOption (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 19: [----------] 8 tests from FileNameOptionTest (0 ms total) 19: 19: [----------] 15 tests from FileNameOptionManagerTest 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile (1 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 19: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 19: [----------] 15 tests from FileNameOptionManagerTest (1 ms total) 19: 19: [----------] 1 test from OptionsTest 19: [ RUN ] OptionsTest.FailsOnNonsafeStorage 19: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) 19: [----------] 1 test from OptionsTest (0 ms total) 19: 19: [----------] 9 tests from OptionsAssignerTest 19: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter 19: [ OK ] OptionsAssignerTest.HandlesMissingRequiredParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue 19: [ OK ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesInvalidMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesInvalidMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMissingValue 19: [ OK ] OptionsAssignerTest.HandlesMissingValue (1 ms) 19: [ RUN ] OptionsAssignerTest.HandlesExtraValue 19: [ OK ] OptionsAssignerTest.HandlesExtraValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesGroups 19: [ OK ] OptionsAssignerTest.HandlesGroups (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesSections 19: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 19: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) 19: [----------] 9 tests from OptionsAssignerTest (1 ms total) 19: 19: [----------] 4 tests from OptionsAssignerBooleanTest 19: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue 19: [ OK ] OptionsAssignerBooleanTest.StoresYesValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue 19: [ OK ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo 19: [ OK ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue 19: [ OK ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue (0 ms) 19: [----------] 4 tests from OptionsAssignerBooleanTest (0 ms total) 19: 19: [----------] 13 tests from OptionsAssignerIntegerTest 19: [ RUN ] OptionsAssignerIntegerTest.StoresSingleValue 19: [ OK ] OptionsAssignerIntegerTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesInvalidValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesOverflow 19: [ OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet 19: [ OK ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesBothDefaultValues 19: [ OK ] OptionsAssignerIntegerTest.HandlesBothDefaultValues (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresToVector 19: [ OK ] OptionsAssignerIntegerTest.StoresToVector (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectors 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectors (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms) 19: [----------] 13 tests from OptionsAssignerIntegerTest (1 ms total) 19: 19: [----------] 5 tests from OptionsAssignerDoubleTest 19: [ RUN ] OptionsAssignerDoubleTest.StoresSingleValue 19: [ OK ] OptionsAssignerDoubleTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 19: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) 19: [----------] 5 tests from OptionsAssignerDoubleTest (0 ms total) 19: 19: [----------] 9 tests from OptionsAssignerStringTest 19: [ RUN ] OptionsAssignerStringTest.StoresSingleValue 19: [ OK ] OptionsAssignerStringTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesIncorrectEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.CompletesEnumValue 19: [ OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumWithNoValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 9 tests from OptionsAssignerStringTest (0 ms total) 19: 19: [----------] 6 tests from OptionsAssignerEnumTest 19: [ RUN ] OptionsAssignerEnumTest.StoresSingleValue 19: [ OK ] OptionsAssignerEnumTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.StoresVectorValues 19: [ OK ] OptionsAssignerEnumTest.StoresVectorValues (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange 19: [ OK ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 6 tests from OptionsAssignerEnumTest (0 ms total) 19: 19: [----------] 8 tests from RepeatingOptionSectionTest 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesSingleInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesSingleInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesDefaultValue 19: [ OK ] RepeatingOptionSectionTest.HandlesDefaultValue (1 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesTwoInstances 19: [ OK ] RepeatingOptionSectionTest.HandlesTwoInstances (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 19: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) 19: [----------] 8 tests from RepeatingOptionSectionTest (1 ms total) 19: 19: [----------] 1 test from TimeUnitManagerTest 19: [ RUN ] TimeUnitManagerTest.BasicOperations 19: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) 19: [----------] 1 test from TimeUnitManagerTest (0 ms total) 19: 19: [----------] 4 tests from TimeUnitBehaviorTest 19: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue 19: [ OK ] TimeUnitBehaviorTest.ScalesAssignedOptionValue (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues 19: [ OK ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources 19: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 19: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (0 ms) 19: [----------] 4 tests from TimeUnitBehaviorTest (0 ms total) 19: 19: [----------] 2 tests from TreeValueSupportAssignTest 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms) 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms) 19: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total) 19: 19: [----------] 1 test from TreeValueSupportAssignErrorTest 19: [ RUN ] TreeValueSupportAssignErrorTest.HandlesInvalidValue 19: [ OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (1 ms) 19: [----------] 1 test from TreeValueSupportAssignErrorTest (1 ms total) 19: 19: [----------] 5 tests from TreeValueSupportCheckTest 19: [ RUN ] TreeValueSupportCheckTest.HandlesEmpty 19: [ OK ] TreeValueSupportCheckTest.HandlesEmpty (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 19: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 19: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) 19: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 19: 19: [----------] 6 tests from TreeValueSupportAdjustTest 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 19: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 19: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) 19: [----------] 6 tests from TreeValueSupportAdjustTest (1 ms total) 19: 19: [----------] 8 tests from TreeValueSupportTest 19: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 19: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 19: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsInt64Option 19: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsStringOption 19: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsFloatOption 19: [ OK ] TreeValueSupportTest.SupportsFloatOption (1 ms) 19: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 19: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumIntOption 19: [ OK ] TreeValueSupportTest.SupportsEnumIntOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumOption 19: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) 19: [----------] 8 tests from TreeValueSupportTest (1 ms total) 19: 19: [----------] Global test environment tear-down 19: [==========] 110 tests from 18 test cases ran. (8 ms total) 19: [ PASSED ] 110 tests. 19/52 Test #19: OptionsUnitTests .................... Passed 0.02 sec test 20 Start 20: PbcutilUnitTest 20: Test command: /<>/build/basic/bin/pbcutil-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/PbcutilUnitTest.xml" 20: Test timeout computed to be: 30 20: [==========] Running 3 tests from 2 test cases. 20: [----------] Global test environment set-up. 20: [----------] 1 test from PbcTest 20: [ RUN ] PbcTest.CalcShiftsWorks 20: [ OK ] PbcTest.CalcShiftsWorks (1 ms) 20: [----------] 1 test from PbcTest (1 ms total) 20: 20: [----------] 2 tests from PbcEnumsTest 20: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.CenteringTypeNamesAreCorrect (0 ms) 20: [ RUN ] PbcEnumsTest.UnitCellTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.UnitCellTypeNamesAreCorrect (0 ms) 20: [----------] 2 tests from PbcEnumsTest (0 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 3 tests from 2 test cases ran. (1 ms total) 20: [ PASSED ] 3 tests. 20/52 Test #20: PbcutilUnitTest ..................... Passed 0.01 sec test 21 Start 21: RandomUnitTests 21: Test command: /<>/build/basic/bin/random-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/RandomUnitTests.xml" 21: Test timeout computed to be: 30 21: [==========] Running 44 tests from 10 test cases. 21: [----------] Global test environment set-up. 21: [----------] 4 tests from ExponentialDistributionTest 21: [ RUN ] ExponentialDistributionTest.Output 21: [ OK ] ExponentialDistributionTest.Output (1 ms) 21: [ RUN ] ExponentialDistributionTest.Logical 21: [ OK ] ExponentialDistributionTest.Logical (0 ms) 21: [ RUN ] ExponentialDistributionTest.Reset 21: [ OK ] ExponentialDistributionTest.Reset (0 ms) 21: [ RUN ] ExponentialDistributionTest.AltParam 21: [ OK ] ExponentialDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from ExponentialDistributionTest (1 ms total) 21: 21: [----------] 4 tests from GammaDistributionTest 21: [ RUN ] GammaDistributionTest.Output 21: [ OK ] GammaDistributionTest.Output (0 ms) 21: [ RUN ] GammaDistributionTest.Logical 21: [ OK ] GammaDistributionTest.Logical (0 ms) 21: [ RUN ] GammaDistributionTest.Reset 21: [ OK ] GammaDistributionTest.Reset (0 ms) 21: [ RUN ] GammaDistributionTest.AltParam 21: [ OK ] GammaDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from GammaDistributionTest (0 ms total) 21: 21: [----------] 4 tests from NormalDistributionTest 21: [ RUN ] NormalDistributionTest.Output 21: [ OK ] NormalDistributionTest.Output (0 ms) 21: [ RUN ] NormalDistributionTest.Logical 21: [ OK ] NormalDistributionTest.Logical (0 ms) 21: [ RUN ] NormalDistributionTest.Reset 21: [ OK ] NormalDistributionTest.Reset (0 ms) 21: [ RUN ] NormalDistributionTest.AltParam 21: [ OK ] NormalDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from NormalDistributionTest (0 ms total) 21: 21: [----------] 1 test from SeedTest 21: [ RUN ] SeedTest.makeRandomSeed 21: [ OK ] SeedTest.makeRandomSeed (0 ms) 21: [----------] 1 test from SeedTest (0 ms total) 21: 21: [----------] 6 tests from TabulatedNormalDistributionTest 21: [ RUN ] TabulatedNormalDistributionTest.Output14 21: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Output16 21: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 21: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Logical 21: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Reset 21: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.AltParam 21: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) 21: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 21: 21: [----------] 1 test from TabulatedNormalDistributionTableTest 21: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties 21: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (1 ms) 21: [----------] 1 test from TabulatedNormalDistributionTableTest (1 ms total) 21: 21: [----------] 6 tests from ThreeFry2x64Test 21: [ RUN ] ThreeFry2x64Test.Logical 21: [ OK ] ThreeFry2x64Test.Logical (0 ms) 21: [ RUN ] ThreeFry2x64Test.InternalCounterSequence 21: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 21: [ RUN ] ThreeFry2x64Test.Reseed 21: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 21: [ RUN ] ThreeFry2x64Test.Discard 21: [ OK ] ThreeFry2x64Test.Discard (0 ms) 21: [ RUN ] ThreeFry2x64Test.InvalidCounter 21: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 21: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 21: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) 21: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 21: 21: [----------] 4 tests from UniformIntDistributionTest 21: [ RUN ] UniformIntDistributionTest.Output 21: [ OK ] UniformIntDistributionTest.Output (0 ms) 21: [ RUN ] UniformIntDistributionTest.Logical 21: [ OK ] UniformIntDistributionTest.Logical (0 ms) 21: [ RUN ] UniformIntDistributionTest.Reset 21: [ OK ] UniformIntDistributionTest.Reset (0 ms) 21: [ RUN ] UniformIntDistributionTest.AltParam 21: [ OK ] UniformIntDistributionTest.AltParam (1 ms) 21: [----------] 4 tests from UniformIntDistributionTest (1 ms total) 21: 21: [----------] 5 tests from UniformRealDistributionTest 21: [ RUN ] UniformRealDistributionTest.GenerateCanonical 21: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Output 21: [ OK ] UniformRealDistributionTest.Output (0 ms) 21: [ RUN ] UniformRealDistributionTest.Logical 21: [ OK ] UniformRealDistributionTest.Logical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Reset 21: [ OK ] UniformRealDistributionTest.Reset (0 ms) 21: [ RUN ] UniformRealDistributionTest.AltParam 21: [ OK ] UniformRealDistributionTest.AltParam (0 ms) 21: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 21: 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 21: 21: [----------] Global test environment tear-down 21: [==========] 44 tests from 10 test cases ran. (3 ms total) 21: [ PASSED ] 44 tests. 21/52 Test #21: RandomUnitTests ..................... Passed 0.01 sec test 22 Start 22: RestraintTests 22: Test command: /<>/build/basic/bin/restraintpotential-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/RestraintTests.xml" 22: Test timeout computed to be: 30 22: [==========] Running 1 test from 1 test case. 22: [----------] Global test environment set-up. 22: [----------] 1 test from RestraintManager 22: [ RUN ] RestraintManager.restraintList 22: [ OK ] RestraintManager.restraintList (0 ms) 22: [----------] 1 test from RestraintManager (0 ms total) 22: 22: [----------] Global test environment tear-down 22: [==========] 1 test from 1 test case ran. (0 ms total) 22: [ PASSED ] 1 test. 22/52 Test #22: RestraintTests ...................... Passed 0.01 sec test 23 Start 23: TableUnitTests 23: Test command: /<>/build/basic/bin/table-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/TableUnitTests.xml" 23: Test timeout computed to be: 30 23: [==========] Running 20 tests from 2 test cases. 23: [----------] Global test environment set-up. 23: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 23: [ RUN ] SplineTableTest/0.HandlesIncorrectInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 23: [ RUN ] SplineTableTest/0.Sinc 23: [ OK ] SplineTableTest/0.Sinc (1 ms) 23: [ RUN ] SplineTableTest/0.LJ12 23: [ OK ] SplineTableTest/0.LJ12 (5 ms) 23: [ RUN ] SplineTableTest/0.PmeCorrection 23: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 23: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 23: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/0.TwoFunctions 23: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 23: [ RUN ] SplineTableTest/0.ThreeFunctions 23: [ OK ] SplineTableTest/0.ThreeFunctions (11 ms) 23: [ RUN ] SplineTableTest/0.Simd 23: [ OK ] SplineTableTest/0.Simd (2 ms) 23: [ RUN ] SplineTableTest/0.SimdTwoFunctions 23: [ OK ] SplineTableTest/0.SimdTwoFunctions (10 ms) 23: [----------] 10 tests from SplineTableTest/0 (41 ms total) 23: 23: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 23: [ RUN ] SplineTableTest/1.HandlesIncorrectInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 23: [ RUN ] SplineTableTest/1.Sinc 23: [ OK ] SplineTableTest/1.Sinc (1 ms) 23: [ RUN ] SplineTableTest/1.LJ12 23: [ OK ] SplineTableTest/1.LJ12 (0 ms) 23: [ RUN ] SplineTableTest/1.PmeCorrection 23: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 23: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 23: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/1.TwoFunctions 23: [ OK ] SplineTableTest/1.TwoFunctions (2 ms) 23: [ RUN ] SplineTableTest/1.ThreeFunctions 23: [ OK ] SplineTableTest/1.ThreeFunctions (2 ms) 23: [ RUN ] SplineTableTest/1.Simd 23: [ OK ] SplineTableTest/1.Simd (0 ms) 23: [ RUN ] SplineTableTest/1.SimdTwoFunctions 23: [ OK ] SplineTableTest/1.SimdTwoFunctions (2 ms) 23: [----------] 10 tests from SplineTableTest/1 (8 ms total) 23: 23: [----------] Global test environment tear-down 23: [==========] 20 tests from 2 test cases ran. (50 ms total) 23: [ PASSED ] 20 tests. 23/52 Test #23: TableUnitTests ...................... Passed 0.06 sec test 24 Start 24: TaskAssignmentUnitTests 24: Test command: /<>/build/basic/bin/taskassignment-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/TaskAssignmentUnitTests.xml" 24: Test timeout computed to be: 30 24: [==========] Running 3 tests from 2 test cases. 24: [----------] Global test environment set-up. 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 24: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork 24: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 24: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 24: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 24: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow 24: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms) 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 2 test cases ran. (0 ms total) 24: [ PASSED ] 3 tests. 24/52 Test #24: TaskAssignmentUnitTests ............. Passed 0.01 sec test 25 Start 25: TopologyTest 25: Test command: /<>/build/basic/bin/topology-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/TopologyTest.xml" 25: Test timeout computed to be: 30 25: [==========] Running 11 tests from 3 test cases. 25: [----------] Global test environment set-up. 25: [----------] 3 tests from ExclusionBlockTest 25: [ RUN ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks 25: [ OK ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks (0 ms) 25: [ RUN ] ExclusionBlockTest.ConvertExclusionBlockToBlocka 25: [ OK ] ExclusionBlockTest.ConvertExclusionBlockToBlocka (0 ms) 25: [ RUN ] ExclusionBlockTest.MergeExclusions 25: [ OK ] ExclusionBlockTest.MergeExclusions (0 ms) 25: [----------] 3 tests from ExclusionBlockTest (0 ms total) 25: 25: [----------] 2 tests from MtopTest 25: [ RUN ] MtopTest.RangeBasedLoop 25: [ OK ] MtopTest.RangeBasedLoop (0 ms) 25: [ RUN ] MtopTest.Operators 25: [ OK ] MtopTest.Operators (0 ms) 25: [----------] 2 tests from MtopTest (0 ms total) 25: 25: [----------] 6 tests from SymtabTest 25: [ RUN ] SymtabTest.EmptyOnOpen 25: [ OK ] SymtabTest.EmptyOnOpen (0 ms) 25: [ RUN ] SymtabTest.AddSingleEntry 25: [ OK ] SymtabTest.AddSingleEntry (0 ms) 25: [ RUN ] SymtabTest.AddTwoDistinctEntries 25: [ OK ] SymtabTest.AddTwoDistinctEntries (0 ms) 25: [ RUN ] SymtabTest.TryToAddDuplicates 25: [ OK ] SymtabTest.TryToAddDuplicates (0 ms) 25: [ RUN ] SymtabTest.AddLargeNumberOfEntries 25: [ OK ] SymtabTest.AddLargeNumberOfEntries (0 ms) 25: [ RUN ] SymtabTest.NoDuplicatesInLargeTable 25: [ OK ] SymtabTest.NoDuplicatesInLargeTable (0 ms) 25: [----------] 6 tests from SymtabTest (0 ms total) 25: 25: [----------] Global test environment tear-down 25: [==========] 11 tests from 3 test cases ran. (0 ms total) 25: [ PASSED ] 11 tests. 25/52 Test #25: TopologyTest ........................ Passed 0.01 sec test 26 Start 26: PullTest 26: Test command: /<>/build/basic/bin/pull-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/PullTest.xml" 26: Test timeout computed to be: 30 26: [==========] Running 5 tests from 1 test case. 26: [----------] Global test environment set-up. 26: [----------] 5 tests from PullTest 26: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox 26: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 26: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzTricBox 26: [ OK ] PullTest.MaxPullDistanceXyzTricBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzLongBox 26: [ OK ] PullTest.MaxPullDistanceXyzLongBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 26: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 26: [----------] 5 tests from PullTest (0 ms total) 26: 26: [----------] Global test environment tear-down 26: [==========] 5 tests from 1 test case ran. (1 ms total) 26: [ PASSED ] 5 tests. 26/52 Test #26: PullTest ............................ Passed 0.01 sec test 27 Start 27: AwhTest 27: Test command: /<>/build/basic/bin/awh-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/AwhTest.xml" 27: Test timeout computed to be: 30 27: [==========] Running 12 tests from 4 test cases. 27: [----------] Global test environment set-up. 27: [----------] 1 test from BiasTest 27: [ RUN ] BiasTest.DetectsCovering 27: [ OK ] BiasTest.DetectsCovering (0 ms) 27: [----------] 1 test from BiasTest (0 ms total) 27: 27: [----------] 1 test from gridTest 27: [ RUN ] gridTest.neighborhood 27: [ OK ] gridTest.neighborhood (1 ms) 27: [----------] 1 test from gridTest (1 ms total) 27: 27: [----------] 8 tests from WithParameters/BiasTest 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/4 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/5 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) 27: [----------] 8 tests from WithParameters/BiasTest (2 ms total) 27: 27: [----------] 2 tests from WithParameters/BiasStateTest 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) 27: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 27: 27: [----------] Global test environment tear-down 27: [==========] 12 tests from 4 test cases ran. (3 ms total) 27: [ PASSED ] 12 tests. 27/52 Test #27: AwhTest ............................. Passed 0.01 sec test 28 Start 28: SimdUnitTests 28: Test command: /<>/build/basic/bin/simd-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/SimdUnitTests.xml" 28: Test timeout computed to be: 30 28: [==========] Running 288 tests from 22 test cases. 28: [----------] Global test environment set-up. 28: [----------] 9 tests from SimdBootstrapTest 28: [ RUN ] SimdBootstrapTest.loadStore 28: [ OK ] SimdBootstrapTest.loadStore (0 ms) 28: [ RUN ] SimdBootstrapTest.loadU 28: [ OK ] SimdBootstrapTest.loadU (0 ms) 28: [ RUN ] SimdBootstrapTest.storeU 28: [ OK ] SimdBootstrapTest.storeU (0 ms) 28: [ RUN ] SimdBootstrapTest.loadStoreI 28: [ OK ] SimdBootstrapTest.loadStoreI (0 ms) 28: [ RUN ] SimdBootstrapTest.loadUI 28: [ OK ] SimdBootstrapTest.loadUI (0 ms) 28: [ RUN ] SimdBootstrapTest.storeUI 28: [ OK ] SimdBootstrapTest.storeUI (0 ms) 28: [ RUN ] SimdBootstrapTest.simd4LoadStore 28: [ OK ] SimdBootstrapTest.simd4LoadStore (0 ms) 28: [ RUN ] SimdBootstrapTest.simd4LoadU 28: [ OK ] SimdBootstrapTest.simd4LoadU (0 ms) 28: [ RUN ] SimdBootstrapTest.simd4StoreU 28: [ OK ] SimdBootstrapTest.simd4StoreU (0 ms) 28: [----------] 9 tests from SimdBootstrapTest (0 ms total) 28: 28: [----------] 1 test from SimdTest 28: [ RUN ] SimdTest.GmxAligned 28: [ OK ] SimdTest.GmxAligned (0 ms) 28: [----------] 1 test from SimdTest (0 ms total) 28: 28: [----------] 42 tests from SimdFloatingpointTest 28: [ RUN ] SimdFloatingpointTest.setZero 28: [ OK ] SimdFloatingpointTest.setZero (0 ms) 28: [ RUN ] SimdFloatingpointTest.set 28: [ OK ] SimdFloatingpointTest.set (0 ms) 28: [ RUN ] SimdFloatingpointTest.add 28: [ OK ] SimdFloatingpointTest.add (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskAdd 28: [ OK ] SimdFloatingpointTest.maskAdd (0 ms) 28: [ RUN ] SimdFloatingpointTest.sub 28: [ OK ] SimdFloatingpointTest.sub (0 ms) 28: [ RUN ] SimdFloatingpointTest.mul 28: [ OK ] SimdFloatingpointTest.mul (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzMul 28: [ OK ] SimdFloatingpointTest.maskzMul (0 ms) 28: [ RUN ] SimdFloatingpointTest.fma 28: [ OK ] SimdFloatingpointTest.fma (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzFma 28: [ OK ] SimdFloatingpointTest.maskzFma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fms 28: [ OK ] SimdFloatingpointTest.fms (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnma 28: [ OK ] SimdFloatingpointTest.fnma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnms 28: [ OK ] SimdFloatingpointTest.fnms (0 ms) 28: [ RUN ] SimdFloatingpointTest.abs 28: [ OK ] SimdFloatingpointTest.abs (0 ms) 28: [ RUN ] SimdFloatingpointTest.neg 28: [ OK ] SimdFloatingpointTest.neg (0 ms) 28: [ RUN ] SimdFloatingpointTest.and 28: [ OK ] SimdFloatingpointTest.and (0 ms) 28: [ RUN ] SimdFloatingpointTest.or 28: [ OK ] SimdFloatingpointTest.or (0 ms) 28: [ RUN ] SimdFloatingpointTest.xor 28: [ OK ] SimdFloatingpointTest.xor (0 ms) 28: [ RUN ] SimdFloatingpointTest.andNot 28: [ OK ] SimdFloatingpointTest.andNot (0 ms) 28: [ RUN ] SimdFloatingpointTest.max 28: [ OK ] SimdFloatingpointTest.max (0 ms) 28: [ RUN ] SimdFloatingpointTest.min 28: [ OK ] SimdFloatingpointTest.min (0 ms) 28: [ RUN ] SimdFloatingpointTest.round 28: [ OK ] SimdFloatingpointTest.round (0 ms) 28: [ RUN ] SimdFloatingpointTest.roundMode 28: [ OK ] SimdFloatingpointTest.roundMode (0 ms) 28: [ RUN ] SimdFloatingpointTest.trunc 28: [ OK ] SimdFloatingpointTest.trunc (0 ms) 28: [ RUN ] SimdFloatingpointTest.frexp 28: [ OK ] SimdFloatingpointTest.frexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.ldexp 28: [ OK ] SimdFloatingpointTest.ldexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.rsqrt 28: [ OK ] SimdFloatingpointTest.rsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRsqrt 28: [ OK ] SimdFloatingpointTest.maskzRsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.rcp 28: [ OK ] SimdFloatingpointTest.rcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRcp 28: [ OK ] SimdFloatingpointTest.maskzRcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpEqAndSelectByMask 28: [ OK ] SimdFloatingpointTest.cmpEqAndSelectByMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.selectByNotMask 28: [ OK ] SimdFloatingpointTest.selectByNotMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpNe 28: [ OK ] SimdFloatingpointTest.cmpNe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLe 28: [ OK ] SimdFloatingpointTest.cmpLe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLt 28: [ OK ] SimdFloatingpointTest.cmpLt (0 ms) 28: [ RUN ] SimdFloatingpointTest.testBits 28: [ OK ] SimdFloatingpointTest.testBits (0 ms) 28: [ RUN ] SimdFloatingpointTest.andB 28: [ OK ] SimdFloatingpointTest.andB (0 ms) 28: [ RUN ] SimdFloatingpointTest.orB 28: [ OK ] SimdFloatingpointTest.orB (0 ms) 28: [ RUN ] SimdFloatingpointTest.anyTrueB 28: [ OK ] SimdFloatingpointTest.anyTrueB (0 ms) 28: [ RUN ] SimdFloatingpointTest.blend 28: [ OK ] SimdFloatingpointTest.blend (0 ms) 28: [ RUN ] SimdFloatingpointTest.reduce 28: [ OK ] SimdFloatingpointTest.reduce (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 28: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 28: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) 28: [----------] 42 tests from SimdFloatingpointTest (0 ms total) 28: 28: [----------] 16 tests from SimdFloatingpointUtilTest 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterStoreU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterStoreU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.expandScalarsToTriplets 28: [ OK ] SimdFloatingpointUtilTest.expandScalarsToTriplets (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.reduceIncr4Sum 28: [ OK ] SimdFloatingpointUtilTest.reduceIncr4Sum (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.loadUNDuplicate4 28: [ OK ] SimdFloatingpointUtilTest.loadUNDuplicate4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.load4DuplicateN 28: [ OK ] SimdFloatingpointUtilTest.load4DuplicateN (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.loadU4NOffset 28: [ OK ] SimdFloatingpointUtilTest.loadU4NOffset (0 ms) 28: [----------] 16 tests from SimdFloatingpointUtilTest (0 ms total) 28: 28: [----------] 3 tests from SimdVectorOperationsTest 28: [ RUN ] SimdVectorOperationsTest.iprod 28: [ OK ] SimdVectorOperationsTest.iprod (0 ms) 28: [ RUN ] SimdVectorOperationsTest.norm2 28: [ OK ] SimdVectorOperationsTest.norm2 (0 ms) 28: [ RUN ] SimdVectorOperationsTest.cprod 28: [ OK ] SimdVectorOperationsTest.cprod (0 ms) 28: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 28: 28: [----------] 56 tests from SimdMathTest 28: [ RUN ] SimdMathTest.generateTestPointsFloat 28: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) 28: [ RUN ] SimdMathTest.copysign 28: [ OK ] SimdMathTest.copysign (0 ms) 28: [ RUN ] SimdMathTest.invsqrt 28: [ OK ] SimdMathTest.invsqrt (0 ms) 28: [ RUN ] SimdMathTest.maskzInvsqrt 28: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPair 28: [ OK ] SimdMathTest.invsqrtPair (0 ms) 28: [ RUN ] SimdMathTest.sqrt 28: [ OK ] SimdMathTest.sqrt (0 ms) 28: [ RUN ] SimdMathTest.sqrtUnsafe 28: [ OK ] SimdMathTest.sqrtUnsafe (1 ms) 28: [ RUN ] SimdMathTest.inv 28: [ OK ] SimdMathTest.inv (0 ms) 28: [ RUN ] SimdMathTest.maskzInv 28: [ OK ] SimdMathTest.maskzInv (0 ms) 28: [ RUN ] SimdMathTest.cbrt 28: [ OK ] SimdMathTest.cbrt (1 ms) 28: [ RUN ] SimdMathTest.invcbrt 28: [ OK ] SimdMathTest.invcbrt (0 ms) 28: [ RUN ] SimdMathTest.log2 28: [ OK ] SimdMathTest.log2 (1 ms) 28: [ RUN ] SimdMathTest.log 28: [ OK ] SimdMathTest.log (0 ms) 28: [ RUN ] SimdMathTest.exp2 28: [ OK ] SimdMathTest.exp2 (1 ms) 28: [ RUN ] SimdMathTest.exp2Unsafe 28: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 28: [ RUN ] SimdMathTest.exp 28: [ OK ] SimdMathTest.exp (1 ms) 28: [ RUN ] SimdMathTest.expUnsafe 28: [ OK ] SimdMathTest.expUnsafe (0 ms) 28: [ RUN ] SimdMathTest.pow 28: [ OK ] SimdMathTest.pow (0 ms) 28: [ RUN ] SimdMathTest.powUnsafe 28: [ OK ] SimdMathTest.powUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erf 28: [ OK ] SimdMathTest.erf (0 ms) 28: [ RUN ] SimdMathTest.erfc 28: [ OK ] SimdMathTest.erfc (1 ms) 28: [ RUN ] SimdMathTest.sin 28: [ OK ] SimdMathTest.sin (0 ms) 28: [ RUN ] SimdMathTest.cos 28: [ OK ] SimdMathTest.cos (1 ms) 28: [ RUN ] SimdMathTest.tan 28: [ OK ] SimdMathTest.tan (0 ms) 28: [ RUN ] SimdMathTest.asin 28: [ OK ] SimdMathTest.asin (1 ms) 28: [ RUN ] SimdMathTest.acos 28: [ OK ] SimdMathTest.acos (0 ms) 28: [ RUN ] SimdMathTest.atan 28: [ OK ] SimdMathTest.atan (0 ms) 28: [ RUN ] SimdMathTest.atan2 28: [ OK ] SimdMathTest.atan2 (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrection 28: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrection 28: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 28: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracy 28: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.invSingleAccuracy 28: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cbrtSingleAccuracy 28: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 28: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.log2SingleAccuracy 28: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.logSingleAccuracy 28: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracy 28: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 28: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracy 28: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracy 28: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erfSingleAccuracy 28: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.erfcSingleAccuracy 28: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.sinSingleAccuracy 28: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cosSingleAccuracy 28: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.tanSingleAccuracy 28: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.asinSingleAccuracy 28: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.acosSingleAccuracy 28: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.atanSingleAccuracy 28: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.atan2SingleAccuracy 28: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (1 ms) 28: [----------] 56 tests from SimdMathTest (20 ms total) 28: 28: [----------] 1 test from EmptyArrayRefTest 28: [ RUN ] EmptyArrayRefTest.IsEmpty 28: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 28: [----------] 1 test from EmptyArrayRefTest (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/0 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/1 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/2 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/3 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/0.Assignment 28: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/1.Assignment 28: [ OK ] ArrayRefReadWriteTest/1.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/1 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/0.Basic 28: [ OK ] ArrayRefArithmeticTest/0.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/1.Basic 28: [ OK ] ArrayRefArithmeticTest/1.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/1 (0 ms total) 28: 28: [----------] 23 tests from SimdIntegerTest 28: [ RUN ] SimdIntegerTest.setZero 28: [ OK ] SimdIntegerTest.setZero (0 ms) 28: [ RUN ] SimdIntegerTest.set 28: [ OK ] SimdIntegerTest.set (0 ms) 28: [ RUN ] SimdIntegerTest.add 28: [ OK ] SimdIntegerTest.add (0 ms) 28: [ RUN ] SimdIntegerTest.sub 28: [ OK ] SimdIntegerTest.sub (0 ms) 28: [ RUN ] SimdIntegerTest.mul 28: [ OK ] SimdIntegerTest.mul (0 ms) 28: [ RUN ] SimdIntegerTest.and 28: [ OK ] SimdIntegerTest.and (0 ms) 28: [ RUN ] SimdIntegerTest.andNot 28: [ OK ] SimdIntegerTest.andNot (0 ms) 28: [ RUN ] SimdIntegerTest.or 28: [ OK ] SimdIntegerTest.or (0 ms) 28: [ RUN ] SimdIntegerTest.xor 28: [ OK ] SimdIntegerTest.xor (0 ms) 28: [ RUN ] SimdIntegerTest.extract 28: [ OK ] SimdIntegerTest.extract (0 ms) 28: [ RUN ] SimdIntegerTest.cvtR2I 28: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvttR2I 28: [ OK ] SimdIntegerTest.cvttR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvtI2R 28: [ OK ] SimdIntegerTest.cvtI2R (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectNotMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectNotMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpLt 28: [ OK ] SimdIntegerTest.cmpLt (0 ms) 28: [ RUN ] SimdIntegerTest.testBits 28: [ OK ] SimdIntegerTest.testBits (0 ms) 28: [ RUN ] SimdIntegerTest.andB 28: [ OK ] SimdIntegerTest.andB (0 ms) 28: [ RUN ] SimdIntegerTest.orB 28: [ OK ] SimdIntegerTest.orB (0 ms) 28: [ RUN ] SimdIntegerTest.anyTrue 28: [ OK ] SimdIntegerTest.anyTrue (0 ms) 28: [ RUN ] SimdIntegerTest.blend 28: [ OK ] SimdIntegerTest.blend (0 ms) 28: [ RUN ] SimdIntegerTest.cvtB2IB 28: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 28: [ RUN ] SimdIntegerTest.cvtIB2B 28: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) 28: [----------] 23 tests from SimdIntegerTest (0 ms total) 28: 28: [----------] 32 tests from Simd4FloatingpointTest 28: [ RUN ] Simd4FloatingpointTest.setZero 28: [ OK ] Simd4FloatingpointTest.setZero (0 ms) 28: [ RUN ] Simd4FloatingpointTest.set 28: [ OK ] Simd4FloatingpointTest.set (0 ms) 28: [ RUN ] Simd4FloatingpointTest.add 28: [ OK ] Simd4FloatingpointTest.add (0 ms) 28: [ RUN ] Simd4FloatingpointTest.sub 28: [ OK ] Simd4FloatingpointTest.sub (0 ms) 28: [ RUN ] Simd4FloatingpointTest.mul 28: [ OK ] Simd4FloatingpointTest.mul (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fma 28: [ OK ] Simd4FloatingpointTest.fma (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fms 28: [ OK ] Simd4FloatingpointTest.fms (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fnma 28: [ OK ] Simd4FloatingpointTest.fnma (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fnms 28: [ OK ] Simd4FloatingpointTest.fnms (0 ms) 28: [ RUN ] Simd4FloatingpointTest.abs 28: [ OK ] Simd4FloatingpointTest.abs (0 ms) 28: [ RUN ] Simd4FloatingpointTest.neg 28: [ OK ] Simd4FloatingpointTest.neg (0 ms) 28: [ RUN ] Simd4FloatingpointTest.and 28: [ OK ] Simd4FloatingpointTest.and (0 ms) 28: [ RUN ] Simd4FloatingpointTest.or 28: [ OK ] Simd4FloatingpointTest.or (0 ms) 28: [ RUN ] Simd4FloatingpointTest.xor 28: [ OK ] Simd4FloatingpointTest.xor (0 ms) 28: [ RUN ] Simd4FloatingpointTest.andNot 28: [ OK ] Simd4FloatingpointTest.andNot (0 ms) 28: [ RUN ] Simd4FloatingpointTest.max 28: [ OK ] Simd4FloatingpointTest.max (0 ms) 28: [ RUN ] Simd4FloatingpointTest.min 28: [ OK ] Simd4FloatingpointTest.min (0 ms) 28: [ RUN ] Simd4FloatingpointTest.round 28: [ OK ] Simd4FloatingpointTest.round (0 ms) 28: [ RUN ] Simd4FloatingpointTest.trunc 28: [ OK ] Simd4FloatingpointTest.trunc (0 ms) 28: [ RUN ] Simd4FloatingpointTest.gmxSimd4RsqrtR 28: [ OK ] Simd4FloatingpointTest.gmxSimd4RsqrtR (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpEqAndSelectByMask 28: [ OK ] Simd4FloatingpointTest.cmpEqAndSelectByMask (0 ms) 28: [ RUN ] Simd4FloatingpointTest.selectByNotMask 28: [ OK ] Simd4FloatingpointTest.selectByNotMask (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpNe 28: [ OK ] Simd4FloatingpointTest.cmpNe (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpLe 28: [ OK ] Simd4FloatingpointTest.cmpLe (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpLt 28: [ OK ] Simd4FloatingpointTest.cmpLt (0 ms) 28: [ RUN ] Simd4FloatingpointTest.andB 28: [ OK ] Simd4FloatingpointTest.andB (0 ms) 28: [ RUN ] Simd4FloatingpointTest.orB 28: [ OK ] Simd4FloatingpointTest.orB (0 ms) 28: [ RUN ] Simd4FloatingpointTest.anyTrue 28: [ OK ] Simd4FloatingpointTest.anyTrue (0 ms) 28: [ RUN ] Simd4FloatingpointTest.blend 28: [ OK ] Simd4FloatingpointTest.blend (0 ms) 28: [ RUN ] Simd4FloatingpointTest.reduce 28: [ OK ] Simd4FloatingpointTest.reduce (0 ms) 28: [ RUN ] Simd4FloatingpointTest.dotProduct 28: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 28: [ RUN ] Simd4FloatingpointTest.transpose 28: [ OK ] Simd4FloatingpointTest.transpose (0 ms) 28: [----------] 32 tests from Simd4FloatingpointTest (0 ms total) 28: 28: [----------] 1 test from Simd4VectorOperationsTest 28: [ RUN ] Simd4VectorOperationsTest.norm2 28: [ OK ] Simd4VectorOperationsTest.norm2 (0 ms) 28: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 28: 28: [----------] 2 tests from Simd4MathTest 28: [ RUN ] Simd4MathTest.invsqrt 28: [ OK ] Simd4MathTest.invsqrt (0 ms) 28: [ RUN ] Simd4MathTest.invsqrtSingleAccuracy 28: [ OK ] Simd4MathTest.invsqrtSingleAccuracy (0 ms) 28: [----------] 2 tests from Simd4MathTest (0 ms total) 28: 28: [----------] 41 tests from SimdScalarTest 28: [ RUN ] SimdScalarTest.load 28: [ OK ] SimdScalarTest.load (0 ms) 28: [ RUN ] SimdScalarTest.loadU 28: [ OK ] SimdScalarTest.loadU (0 ms) 28: [ RUN ] SimdScalarTest.store 28: [ OK ] SimdScalarTest.store (0 ms) 28: [ RUN ] SimdScalarTest.storeU 28: [ OK ] SimdScalarTest.storeU (0 ms) 28: [ RUN ] SimdScalarTest.setZero 28: [ OK ] SimdScalarTest.setZero (0 ms) 28: [ RUN ] SimdScalarTest.andNot 28: [ OK ] SimdScalarTest.andNot (0 ms) 28: [ RUN ] SimdScalarTest.fma 28: [ OK ] SimdScalarTest.fma (0 ms) 28: [ RUN ] SimdScalarTest.fms 28: [ OK ] SimdScalarTest.fms (0 ms) 28: [ RUN ] SimdScalarTest.fnma 28: [ OK ] SimdScalarTest.fnma (0 ms) 28: [ RUN ] SimdScalarTest.fnms 28: [ OK ] SimdScalarTest.fnms (0 ms) 28: [ RUN ] SimdScalarTest.maskAdd 28: [ OK ] SimdScalarTest.maskAdd (0 ms) 28: [ RUN ] SimdScalarTest.maskzMul 28: [ OK ] SimdScalarTest.maskzMul (0 ms) 28: [ RUN ] SimdScalarTest.maskzFma 28: [ OK ] SimdScalarTest.maskzFma (0 ms) 28: [ RUN ] SimdScalarTest.abs 28: [ OK ] SimdScalarTest.abs (0 ms) 28: [ RUN ] SimdScalarTest.max 28: [ OK ] SimdScalarTest.max (0 ms) 28: [ RUN ] SimdScalarTest.min 28: [ OK ] SimdScalarTest.min (0 ms) 28: [ RUN ] SimdScalarTest.round 28: [ OK ] SimdScalarTest.round (0 ms) 28: [ RUN ] SimdScalarTest.trunc 28: [ OK ] SimdScalarTest.trunc (0 ms) 28: [ RUN ] SimdScalarTest.reduce 28: [ OK ] SimdScalarTest.reduce (0 ms) 28: [ RUN ] SimdScalarTest.testBits 28: [ OK ] SimdScalarTest.testBits (0 ms) 28: [ RUN ] SimdScalarTest.anyTrue 28: [ OK ] SimdScalarTest.anyTrue (0 ms) 28: [ RUN ] SimdScalarTest.selectByMask 28: [ OK ] SimdScalarTest.selectByMask (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMask 28: [ OK ] SimdScalarTest.selectByNotMask (0 ms) 28: [ RUN ] SimdScalarTest.blend 28: [ OK ] SimdScalarTest.blend (0 ms) 28: [ RUN ] SimdScalarTest.cvtR2I 28: [ OK ] SimdScalarTest.cvtR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvttR2I 28: [ OK ] SimdScalarTest.cvttR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvtI2R 28: [ OK ] SimdScalarTest.cvtI2R (0 ms) 28: [ RUN ] SimdScalarTest.cvtF2D 28: [ OK ] SimdScalarTest.cvtF2D (0 ms) 28: [ RUN ] SimdScalarTest.cvtD2D 28: [ OK ] SimdScalarTest.cvtD2D (0 ms) 28: [ RUN ] SimdScalarTest.loadI 28: [ OK ] SimdScalarTest.loadI (0 ms) 28: [ RUN ] SimdScalarTest.loadUI 28: [ OK ] SimdScalarTest.loadUI (0 ms) 28: [ RUN ] SimdScalarTest.storeI 28: [ OK ] SimdScalarTest.storeI (0 ms) 28: [ RUN ] SimdScalarTest.storeUI 28: [ OK ] SimdScalarTest.storeUI (0 ms) 28: [ RUN ] SimdScalarTest.andNotI 28: [ OK ] SimdScalarTest.andNotI (0 ms) 28: [ RUN ] SimdScalarTest.testBitsI 28: [ OK ] SimdScalarTest.testBitsI (0 ms) 28: [ RUN ] SimdScalarTest.selectByMaskI 28: [ OK ] SimdScalarTest.selectByMaskI (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMaskI 28: [ OK ] SimdScalarTest.selectByNotMaskI (0 ms) 28: [ RUN ] SimdScalarTest.blendI 28: [ OK ] SimdScalarTest.blendI (0 ms) 28: [ RUN ] SimdScalarTest.cvtB2IB 28: [ OK ] SimdScalarTest.cvtB2IB (0 ms) 28: [ RUN ] SimdScalarTest.cvtIB2B 28: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 28: [ RUN ] SimdScalarTest.expandScalarsToTriplets 28: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) 28: [----------] 41 tests from SimdScalarTest (0 ms total) 28: 28: [----------] 8 tests from SimdScalarUtilTest 28: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterStoreU 28: [ OK ] SimdScalarUtilTest.transposeScatterStoreU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterIncrU 28: [ OK ] SimdScalarUtilTest.transposeScatterIncrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterDecrU 28: [ OK ] SimdScalarUtilTest.transposeScatterDecrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.reduceIncr4ReturnSum 28: [ OK ] SimdScalarUtilTest.reduceIncr4ReturnSum (0 ms) 28: [----------] 8 tests from SimdScalarUtilTest (0 ms total) 28: 28: [----------] 37 tests from SimdScalarMathTest 28: [ RUN ] SimdScalarMathTest.copysign 28: [ OK ] SimdScalarMathTest.copysign (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPair 28: [ OK ] SimdScalarMathTest.invsqrtPair (0 ms) 28: [ RUN ] SimdScalarMathTest.inv 28: [ OK ] SimdScalarMathTest.inv (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrt 28: [ OK ] SimdScalarMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdScalarMathTest.log 28: [ OK ] SimdScalarMathTest.log (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2 28: [ OK ] SimdScalarMathTest.exp2 (0 ms) 28: [ RUN ] SimdScalarMathTest.exp 28: [ OK ] SimdScalarMathTest.exp (0 ms) 28: [ RUN ] SimdScalarMathTest.erf 28: [ OK ] SimdScalarMathTest.erf (0 ms) 28: [ RUN ] SimdScalarMathTest.erfc 28: [ OK ] SimdScalarMathTest.erfc (0 ms) 28: [ RUN ] SimdScalarMathTest.sincos 28: [ OK ] SimdScalarMathTest.sincos (0 ms) 28: [ RUN ] SimdScalarMathTest.sin 28: [ OK ] SimdScalarMathTest.sin (0 ms) 28: [ RUN ] SimdScalarMathTest.cos 28: [ OK ] SimdScalarMathTest.cos (0 ms) 28: [ RUN ] SimdScalarMathTest.tan 28: [ OK ] SimdScalarMathTest.tan (0 ms) 28: [ RUN ] SimdScalarMathTest.asin 28: [ OK ] SimdScalarMathTest.asin (0 ms) 28: [ RUN ] SimdScalarMathTest.acos 28: [ OK ] SimdScalarMathTest.acos (0 ms) 28: [ RUN ] SimdScalarMathTest.atan 28: [ OK ] SimdScalarMathTest.atan (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2 28: [ OK ] SimdScalarMathTest.atan2 (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrection 28: [ OK ] SimdScalarMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrection 28: [ OK ] SimdScalarMathTest.pmePotentialCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdScalarMathTest.invsqrtPairSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.invSingleAccuracy 28: [ OK ] SimdScalarMathTest.invSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy 28: [ OK ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.logSingleAccuracy 28: [ OK ] SimdScalarMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2SingleAccuracy 28: [ OK ] SimdScalarMathTest.exp2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.expSingleAccuracy 28: [ OK ] SimdScalarMathTest.expSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfcSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfcSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sincosSingleAccuracy 28: [ OK ] SimdScalarMathTest.sincosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sinSingleAccuracy 28: [ OK ] SimdScalarMathTest.sinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.cosSingleAccuracy 28: [ OK ] SimdScalarMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.tanSingleAccuracy 28: [ OK ] SimdScalarMathTest.tanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.asinSingleAccuracy 28: [ OK ] SimdScalarMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.acosSingleAccuracy 28: [ OK ] SimdScalarMathTest.acosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atanSingleAccuracy 28: [ OK ] SimdScalarMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2SingleAccuracy 28: [ OK ] SimdScalarMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 28: [----------] 37 tests from SimdScalarMathTest (0 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 288 tests from 22 test cases ran. (20 ms total) 28: [ PASSED ] 288 tests. 28/52 Test #28: SimdUnitTests ....................... Passed 0.03 sec test 29 Start 29: CompatibilityHelpersTests 29: Test command: /<>/build/basic/bin/compat-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/CompatibilityHelpersTests.xml" 29: Test timeout computed to be: 30 29: [==========] Running 170 tests from 12 test cases. 29: [----------] Global test environment set-up. 29: [----------] 45 tests from OptionalTest 29: [ RUN ] OptionalTest.UnionCanContainNonPodTypes 29: [ OK ] OptionalTest.UnionCanContainNonPodTypes (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructEmpty 29: [ OK ] OptionalTest.CanDefaultConstructEmpty (0 ms) 29: [ RUN ] OptionalTest.CanConstructFromNullopt 29: [ OK ] OptionalTest.CanConstructFromNullopt (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType 29: [ OK ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteral 29: [ OK ] OptionalTest.CanCopyConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteralConverting 29: [ OK ] OptionalTest.CanCopyConstructFromLiteralConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValue 29: [ OK ] OptionalTest.CanCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValueConverting 29: [ OK ] OptionalTest.CanCopyConstructFromValueConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValue 29: [ OK ] OptionalTest.CanMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceConstructFromLiteral 29: [ OK ] OptionalTest.CanInPlaceConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanAssignNulloptToDisengage 29: [ OK ] OptionalTest.CanAssignNulloptToDisengage (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromLiteral 29: [ OK ] OptionalTest.CanCopyAssignFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromValue 29: [ OK ] OptionalTest.CanCopyAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignFromValue 29: [ OK ] OptionalTest.CanMoveAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanResetContent 29: [ OK ] OptionalTest.CanResetContent (0 ms) 29: [ RUN ] OptionalTest.ProvidesRelationalOperators 29: [ OK ] OptionalTest.ProvidesRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.ProvidesMixedTypeRelationalOperators 29: [ OK ] OptionalTest.ProvidesMixedTypeRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.CanProduceHash 29: [ OK ] OptionalTest.CanProduceHash (0 ms) 29: [ RUN ] OptionalTest.ShowAlignmentDependingOnBaseType 29: alignment_of: 1 29: alignment_of: 2 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 16 29: alignment_of: 1 29: [ OK ] OptionalTest.ShowAlignmentDependingOnBaseType (0 ms) 29: [ RUN ] OptionalTest.ShowSizeDependingOnBaseType 29: sizeof( nonstd::optional_lite::detail::storage_t ): 1 29: sizeof( optional ): 2 (1) 29: sizeof( optional ): 4 (2) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 32 (16) 29: sizeof( optional ): 2 (1) 29: [ OK ] OptionalTest.ShowSizeDependingOnBaseType (0 ms) 29: [----------] 45 tests from OptionalTest (0 ms total) 29: 29: [----------] 7 tests from MakeOptionalTest 29: [ RUN ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] MakeOptionalTest.CanCopyConstruct 29: [ OK ] MakeOptionalTest.CanCopyConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanMoveConstruct 29: [ OK ] MakeOptionalTest.CanMoveConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments (0 ms) 29: [----------] 7 tests from MakeOptionalTest (0 ms total) 29: 29: [----------] 4 tests from OptionalMemberSwapTest 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged (0 ms) 29: [----------] 4 tests from OptionalMemberSwapTest (0 ms total) 29: 29: [----------] 4 tests from OptionalImplicitValueTest 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueNonConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst (0 ms) 29: [----------] 4 tests from OptionalImplicitValueTest (0 ms total) 29: 29: [----------] 20 tests from OptionalIntValueTest 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool 29: [ OK ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged (0 ms) 29: [----------] 20 tests from OptionalIntValueTest (0 ms total) 29: 29: [----------] 1 test from NotNullConstruction 29: [ RUN ] NotNullConstruction.Works 29: [ OK ] NotNullConstruction.Works (0 ms) 29: [----------] 1 test from NotNullConstruction (0 ms total) 29: 29: [----------] 1 test from NotNullCasting 29: [ RUN ] NotNullCasting.Works 29: [ OK ] NotNullCasting.Works (0 ms) 29: [----------] 1 test from NotNullCasting (0 ms total) 29: 29: [----------] 1 test from NotNullAssignment 29: [ RUN ] NotNullAssignment.Works 29: [ OK ] NotNullAssignment.Works (0 ms) 29: [----------] 1 test from NotNullAssignment (0 ms total) 29: 29: [----------] 1 test from MakeNotNull 29: [ RUN ] MakeNotNull.Works 29: [ OK ] MakeNotNull.Works (0 ms) 29: [----------] 1 test from MakeNotNull (0 ms total) 29: 29: [----------] 1 test from NotNull 29: [ RUN ] NotNull.WorksInContainers 29: [ OK ] NotNull.WorksInContainers (0 ms) 29: [----------] 1 test from NotNull (0 ms total) 29: 29: [----------] 80 tests from StringViewTest 29: [ RUN ] StringViewTest.CanDefaultConstructEmptyView 29: [ OK ] StringViewTest.CanDefaultConstructEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromPointerAndSize 29: [ OK ] StringViewTest.CanConstructFromPointerAndSize (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromCString 29: [ OK ] StringViewTest.CanConstructFromCString (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.AllowForwardIteration 29: [ OK ] StringViewTest.AllowForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstForwardIteration 29: [ OK ] StringViewTest.AllowConstForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowReverseIteration 29: [ OK ] StringViewTest.AllowReverseIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstReverseIteration 29: [ OK ] StringViewTest.AllowConstReverseIteration (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaSize 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaSize (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaLength 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaLength (0 ms) 29: [ RUN ] StringViewTest.CanObtainMaxSizeViaMaxSize 29: [ OK ] StringViewTest.CanObtainMaxSizeViaMaxSize (0 ms) 29: [ RUN ] StringViewTest.CanCheckForEmptyStringWithEmpty 29: [ OK ] StringViewTest.CanCheckForEmptyStringWithEmpty (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaArrayIndex 29: [ OK ] StringViewTest.CanAccessElementViaArrayIndex (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaAt 29: [ OK ] StringViewTest.CanAccessElementViaAt (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsAccess 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsAccess (0 ms) 29: [ RUN ] StringViewTest.CanAccessAllElementsViaData 29: [ OK ] StringViewTest.CanAccessAllElementsViaData (0 ms) 29: [ RUN ] StringViewTest.DataFromEmptyStringIsNullptr 29: [ OK ] StringViewTest.DataFromEmptyStringIsNullptr (0 ms) 29: [ RUN ] StringViewTest.CanRemovePrefix 29: [ OK ] StringViewTest.CanRemovePrefix (0 ms) 29: [ RUN ] StringViewTest.CanRemoveSuffix 29: [ OK ] StringViewTest.CanRemoveSuffix (0 ms) 29: [ RUN ] StringViewTest.CanSwapWithOtherView 29: [ OK ] StringViewTest.CanSwapWithOtherView (0 ms) 29: [ RUN ] StringViewTest.CanCopySubstringWithCopy 29: [ OK ] StringViewTest.CanCopySubstringWithCopy (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsCopy 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsCopy (0 ms) 29: [ RUN ] StringViewTest.CanObtainSubstringWithSubstr 29: [ OK ] StringViewTest.CanObtainSubstringWithSubstr (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsSubstr 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsSubstr (0 ms) 29: [ RUN ] StringViewTest.CanLexicallyCompareViewWithCompare 29: [ OK ] StringViewTest.CanLexicallyCompareViewWithCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareEmptyViewsWIthCompare 29: [ OK ] StringViewTest.CanCompareEmptyViewsWIthCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixViewViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixViewViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCStringViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCStringViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixViewViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixViewViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCStringViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCStringViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharacter 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNotFoundCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNotFoundCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSV 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SV 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCompareToViews 29: [ OK ] StringViewTest.CanCompareToViews (0 ms) 29: [ RUN ] StringViewTest.CanCompareViewToImplicitlyConvertedView 29: [ OK ] StringViewTest.CanCompareViewToImplicitlyConvertedView (0 ms) 29: [ RUN ] StringViewTest.EmptyViewsCompareAsEqual 29: [ OK ] StringViewTest.EmptyViewsCompareAsEqual (0 ms) 29: [ RUN ] StringViewTest.CanPrintViewToPutputStream 29: [ OK ] StringViewTest.CanPrintViewToPutputStream (0 ms) 29: [ RUN ] StringViewTest.HashOfViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfWStringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfWStringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString (0 ms) 29: [----------] 80 tests from StringViewTest (0 ms total) 29: 29: [----------] 5 tests from StringViewExtensionTest 29: [ RUN ] StringViewExtensionTest.CanConstructViewFromString 29: [ OK ] StringViewExtensionTest.CanConstructViewFromString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToString 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView (0 ms) 29: [----------] 5 tests from StringViewExtensionTest (0 ms total) 29: 29: [----------] Global test environment tear-down 29: [==========] 170 tests from 12 test cases ran. (1 ms total) 29: [ PASSED ] 170 tests. 29/52 Test #29: CompatibilityHelpersTests ........... Passed 0.01 sec test 30 Start 30: GmxAnaTest 30: Test command: /<>/build/basic/bin/gmxana-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/GmxAnaTest.xml" 30: Test timeout computed to be: 600 30: [==========] Running 27 tests from 5 test cases. 30: [----------] Global test environment set-up. 30: [----------] 5 tests from Entropy 30: [ RUN ] Entropy.Schlitter_300_NoLinear 30: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) 30: [ RUN ] Entropy.Schlitter_300_Linear 30: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 30: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear 30: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) 30: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear 30: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 30: [ RUN ] Entropy.QuasiHarmonic_200_Linear 30: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) 30: [----------] 5 tests from Entropy (0 ms total) 30: 30: [----------] 10 tests from MindistTest 30: [ RUN ] MindistTest.mindistWorksWithSingleAtoms 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: [ OK ] MindistTest.mindistWorksWithSingleAtoms (1 ms) 30: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 2: 'atom3' 30: Selected 3: 'atoms12' 30: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) 30: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) 30: [ RUN ] MindistTest.mindistPicksUpContacts 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) 30: [ RUN ] MindistTest.ngWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: Selected 2: 'atom3' 30: [ OK ] MindistTest.ngWorks (0 ms) 30: [ RUN ] MindistTest.groupWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 3: 'atoms12' 30: Selected 2: 'atom3' 30: [ OK ] MindistTest.groupWorks (0 ms) 30: [ RUN ] MindistTest.maxDistWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 2: 'atom3' 30: Selected 3: 'atoms12' 30: [ OK ] MindistTest.maxDistWorks (1 ms) 30: [ RUN ] MindistTest.noPbcWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: [ OK ] MindistTest.noPbcWorks (0 ms) 30: [ RUN ] MindistTest.resPerTimeWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 3: 'atoms12' 30: Selected 2: 'atom3' 30: [ OK ] MindistTest.resPerTimeWorks (1 ms) 30: [ RUN ] MindistTest.matrixWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 5: 'atoms123' 30: Special case: making distance matrix between all atoms in group atoms123 30: [ OK ] MindistTest.matrixWorks (0 ms) 30: [----------] 10 tests from MindistTest (5 ms total) 30: 30: [----------] 3 tests from MsdTest 30: [ RUN ] MsdTest.threeDimensionalDiffusion 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( particles) has 3 elements 30: There is one group in the index 30: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 30: 30: Used 1 restart points spaced 200 ps over 9 ps 30: 30: Fitting from 1 to 8 ps 30: 30: D[ particles] 4.0000 (+/- 0.0000) 1e-5 cm^2/s 30: [ OK ] MsdTest.threeDimensionalDiffusion (1 ms) 30: [ RUN ] MsdTest.twoDimensionalDiffusion 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( particles) has 3 elements 30: There is one group in the index 30: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 30: 30: Used 1 restart points spaced 200 ps over 9 ps 30: 30: Fitting from 1 to 8 ps 30: 30: D[ particles] 6.0000 (+/- 0.0000) 1e-5 cm^2/s 30: [ OK ] MsdTest.twoDimensionalDiffusion (0 ms) 30: [ RUN ] MsdTest.oneDimensionalDiffusion 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( particles) has 3 elements 30: There is one group in the index 30: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 30: 30: Used 1 restart points spaced 200 ps over 9 ps 30: 30: Fitting from 1 to 8 ps 30: 30: D[ particles] 8.0000 (+/- 0.0000) 1e-5 cm^2/s 30: [ OK ] MsdTest.oneDimensionalDiffusion (1 ms) 30: [----------] 3 tests from MsdTest (2 ms total) 30: 30: [----------] 3 tests from MsdMolTest 30: [ RUN ] MsdMolTest.diffMolMassWeighted 30: 30: NOTE 1 [file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.mdp]: 30: For a correct single-point energy evaluation with nsteps = 0, use 30: continuation = yes to avoid constraining the input coordinates. 30: 30: Setting the LD random seed to -488169208 30: Generated 330891 of the 330891 non-bonded parameter combinations 30: Generating 1-4 interactions: fudge = 0.5 30: Generated 330891 of the 330891 1-4 parameter combinations 30: Excluding 2 bonded neighbours molecule type 'SOL' 30: Number of degrees of freedom in T-Coupling group rest is 27.00 30: 30: NOTE 2 [file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.mdp]: 30: NVE simulation with an initial temperature of zero: will use a Verlet 30: buffer of 10%. Check your energy drift! 30: 30: 30: NOTE 3 [file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.mdp]: 30: You are using a plain Coulomb cut-off, which might produce artifacts. 30: You might want to consider using PME electrostatics. 30: 30: 30: 30: There were 3 notes 30: Calculating diffusion coefficients for molecules. 30: Reading file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 30: Reading file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( water) has 15 elements 30: There is one group in the index 30: Split group of 15 atoms into 5 molecules 30: Reading frames from pdb file Reading frame 0 time 0.000 'water t= 0.00400 step= 20', 15 atoms 30: Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Reading frame 5 time 0.020 Reading frame 6 time 0.024 Reading frame 7 time 0.028 Reading frame 8 time 0.032 Reading frame 9 time 0.036 Reading frame 10 time 0.040 Reading frame 11 time 0.044 Reading frame 12 time 0.048 Reading frame 13 time 0.052 Reading frame 14 time 0.056 Reading frame 15 time 0.060 Reading frame 16 time 0.064 Reading frame 17 time 0.068 Reading frame 18 time 0.072 Reading frame 19 time 0.076 Reading frame 20 time 0.080 30: 30: Used 1 restart points spaced 200 ps over 0.1 ps 30: 30: This run will generate roughly 0 Mb of data 30: = 6.4731 Std. Dev. = 8.0969 Error = 3.6210 30: Fitting from 0.008 to 0.088 ps 30: 30: D[ water] 6.5741 (+/- 0.7753) 1e-5 cm^2/s 30: [ OK ] MsdMolTest.diffMolMassWeighted (289 ms) 30: [ RUN ] MsdMolTest.diffMolNonMassWeighted 30: 30: NOTE 1 [file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.mdp]: 30: For a correct single-point energy evaluation with nsteps = 0, use 30: continuation = yes to avoid constraining the input coordinates. 30: 30: Setting the LD random seed to -21155739 30: Generated 330891 of the 330891 non-bonded parameter combinations 30: Generating 1-4 interactions: fudge = 0.5 30: Generated 330891 of the 330891 1-4 parameter combinations 30: Excluding 2 bonded neighbours molecule type 'SOL' 30: Number of degrees of freedom in T-Coupling group rest is 27.00 30: 30: NOTE 2 [file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.mdp]: 30: NVE simulation with an initial temperature of zero: will use a Verlet 30: buffer of 10%. Check your energy drift! 30: 30: 30: NOTE 3 [file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.mdp]: 30: You are using a plain Coulomb cut-off, which might produce artifacts. 30: You might want to consider using PME electrostatics. 30: 30: 30: 30: There were 3 notes 30: Calculating diffusion coefficients for molecules. 30: Reading file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 30: Reading file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( water) has 15 elements 30: There is one group in the index 30: Split group of 15 atoms into 5 molecules 30: Reading frames from pdb file Reading frame 0 time 0.000 'water t= 0.00400 step= 20', 15 atoms 30: Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Reading frame 5 time 0.020 Reading frame 6 time 0.024 Reading frame 7 time 0.028 Reading frame 8 time 0.032 Reading frame 9 time 0.036 Reading frame 10 time 0.040 Reading frame 11 time 0.044 Reading frame 12 time 0.048 Reading frame 13 time 0.052 Reading frame 14 time 0.056 Reading frame 15 time 0.060 Reading frame 16 time 0.064 Reading frame 17 time 0.068 Reading frame 18 time 0.072 Reading frame 19 time 0.076 Reading frame 20 time 0.080 30: 30: Used 1 restart points spaced 200 ps over 0.1 ps 30: 30: This run will generate roughly 0 Mb of data 30: = 6.4731 Std. Dev. = 8.0969 Error = 3.6210 30: Fitting from 0.008 to 0.088 ps 30: 30: D[ water] 6.5741 (+/- 0.7753) 1e-5 cm^2/s 30: [ OK ] MsdMolTest.diffMolNonMassWeighted (262 ms) 30: [ RUN ] MsdMolTest.diffMolSelected 30: 30: NOTE 1 [file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.mdp]: 30: For a correct single-point energy evaluation with nsteps = 0, use 30: continuation = yes to avoid constraining the input coordinates. 30: 30: Setting the LD random seed to 173693796 30: Generated 330891 of the 330891 non-bonded parameter combinations 30: Generating 1-4 interactions: fudge = 0.5 30: Generated 330891 of the 330891 1-4 parameter combinations 30: Excluding 2 bonded neighbours molecule type 'SOL' 30: Number of degrees of freedom in T-Coupling group rest is 27.00 30: 30: NOTE 2 [file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.mdp]: 30: NVE simulation with an initial temperature of zero: will use a Verlet 30: buffer of 10%. Check your energy drift! 30: 30: 30: NOTE 3 [file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.mdp]: 30: You are using a plain Coulomb cut-off, which might produce artifacts. 30: You might want to consider using PME electrostatics. 30: 30: 30: 30: There were 3 notes 30: Calculating diffusion coefficients for molecules. 30: Reading file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 30: Reading file /<>/build/basic/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( mol) has 9 elements 30: There is one group in the index 30: Split group of 9 atoms into 3 molecules 30: Reading frames from pdb file Reading frame 0 time 0.000 'water t= 0.00400 step= 20', 15 atoms 30: Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Reading frame 5 time 0.020 Reading frame 6 time 0.024 Reading frame 7 time 0.028 Reading frame 8 time 0.032 Reading frame 9 time 0.036 Reading frame 10 time 0.040 Reading frame 11 time 0.044 Reading frame 12 time 0.048 Reading frame 13 time 0.052 Reading frame 14 time 0.056 Reading frame 15 time 0.060 Reading frame 16 time 0.064 Reading frame 17 time 0.068 Reading frame 18 time 0.072 Reading frame 19 time 0.076 Reading frame 20 time 0.080 30: 30: Used 1 restart points spaced 200 ps over 0.1 ps 30: 30: This run will generate roughly 0 Mb of data 30: = 7.3593 Std. Dev. = 9.7910 Error = 5.6529 30: Fitting from 0.008 to 0.088 ps 30: 30: D[ mol] 7.8614 (+/- 1.5618) 1e-5 cm^2/s 30: [ OK ] MsdMolTest.diffMolSelected (261 ms) 30: [----------] 3 tests from MsdMolTest (812 ms total) 30: 30: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: trr version: GMX_trn_file (single precision) 30: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frames from gro file '', 6 atoms. 30: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 't= 0.00000', 6 atoms 30: Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 30: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (4 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 27 tests from 5 test cases ran. (823 ms total) 30: [ PASSED ] 27 tests. 30/52 Test #30: GmxAnaTest .......................... Passed 0.83 sec test 31 Start 31: GmxPreprocessTests 31: Test command: /<>/build/basic/bin/gmxpreprocess-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/GmxPreprocessTests.xml" 31: Test timeout computed to be: 30 31: [==========] Running 68 tests from 9 test cases. 31: [----------] Global test environment set-up. 31: [----------] 4 tests from GenconfTest 31: [ RUN ] GenconfTest.nbox_Works 31: [ OK ] GenconfTest.nbox_Works (1 ms) 31: [ RUN ] GenconfTest.nbox_norenumber_Works 31: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 31: [ RUN ] GenconfTest.nbox_dist_Works 31: [ OK ] GenconfTest.nbox_dist_Works (1 ms) 31: [ RUN ] GenconfTest.nbox_rot_Works 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: [ OK ] GenconfTest.nbox_rot_Works (1 ms) 31: [----------] 4 tests from GenconfTest (3 ms total) 31: 31: [----------] 2 tests from GenionTest 31: [ RUN ] GenionTest.HighConcentrationIonPlacement 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 31: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 31: buffer. The cluster pair list does have a buffering effect, but choosing 31: a larger rlist might be necessary for good energy conservation. 31: 31: 31: NOTE 2 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: Setting the LD random seed to -1076151608 31: Generated 331705 of the 331705 non-bonded parameter combinations 31: Generating 1-4 interactions: fudge = 0.5 31: Generated 331705 of the 331705 1-4 parameter combinations 31: Excluding 2 bonded neighbours molecule type 'SOL' 31: Excluding 3 bonded neighbours molecule type 'methane' 31: Number of degrees of freedom in T-Coupling group rest is 1308.00 31: 31: NOTE 3 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 31: You are using a plain Coulomb cut-off, which might produce artifacts. 31: You might want to consider using PME electrostatics. 31: 31: 31: 31: There were 3 notes 31: Reading file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 31: Reading file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 31: Group 0 ( System) has 653 elements 31: Group 1 ( Water) has 648 elements 31: Group 2 ( SOL) has 648 elements 31: Group 3 ( non-Water) has 5 elements 31: Group 4 ( Other) has 5 elements 31: Group 5 ( METH) has 5 elements 31: Select a group: Number of (3-atomic) solvent molecules: 216 31: Using random seed 1997. 31: Replacing solvent molecule 56 (atom 168) with NA 31: Replacing solvent molecule 120 (atom 360) with NA 31: Replacing solvent molecule 182 (atom 546) with NA 31: Replacing solvent molecule 71 (atom 213) with NA 31: Replacing solvent molecule 189 (atom 567) with CL 31: Replacing solvent molecule 54 (atom 162) with CL 31: Replacing solvent molecule 155 (atom 465) with CL 31: Replacing solvent molecule 99 (atom 297) with CL 31: 31: Analysing residue names: 31: There are: 216 Water residues 31: There are: 1 Other residues 31: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 31: This run will generate roughly 0 Mb of data 31: Will try to add 4 NA ions and 4 CL ions. 31: Select a continuous group of solvent molecules 31: Selected 1: 'Water' 31: [ OK ] GenionTest.HighConcentrationIonPlacement (294 ms) 31: [ RUN ] GenionTest.NoIonPlacement 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 31: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 31: buffer. The cluster pair list does have a buffering effect, but choosing 31: a larger rlist might be necessary for good energy conservation. 31: 31: 31: NOTE 2 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: Setting the LD random seed to 1952819762 31: Generated 331705 of the 331705 non-bonded parameter combinations 31: Generating 1-4 interactions: fudge = 0.5 31: Generated 331705 of the 331705 1-4 parameter combinations 31: Excluding 2 bonded neighbours molecule type 'SOL' 31: Excluding 3 bonded neighbours molecule type 'methane' 31: Number of degrees of freedom in T-Coupling group rest is 1308.00 31: 31: NOTE 3 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 31: You are using a plain Coulomb cut-off, which might produce artifacts. 31: You might want to consider using PME electrostatics. 31: 31: 31: 31: There were 3 notes 31: Reading file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 31: Reading file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 31: No ions to add, will just copy input configuration. 31: Analysing residue names: 31: There are: 216 Water residues 31: There are: 1 Other residues 31: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 31: This run will generate roughly 0 Mb of data 31: [ OK ] GenionTest.NoIonPlacement (270 ms) 31: [----------] 2 tests from GenionTest (564 ms total) 31: 31: [----------] 9 tests from PreprocessingAtomTypesTest 31: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate 31: [ OK ] PreprocessingAtomTypesTest.EmptyOnCreate (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid 31: [ OK ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.AddTypeWorks 31: [ OK ] PreprocessingAtomTypesTest.AddTypeWorks (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.AddMultipleTypesWorks 31: [ OK ] PreprocessingAtomTypesTest.AddMultipleTypesWorks (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry 31: [ OK ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFound 31: [ OK ] PreprocessingAtomTypesTest.CorrectNameFound (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.WrongNameNotFound 31: [ OK ] PreprocessingAtomTypesTest.WrongNameNotFound (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber 31: [ OK ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber 31: [ OK ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber (0 ms) 31: [----------] 9 tests from PreprocessingAtomTypesTest (0 ms total) 31: 31: [----------] 10 tests from PreprocessingBondAtomTypeTest 31: [ RUN ] PreprocessingBondAtomTypeTest.EmptyOnCreate 31: [ OK ] PreprocessingBondAtomTypeTest.EmptyOnCreate (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid 31: [ OK ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.AddTypeWorks 31: [ OK ] PreprocessingBondAtomTypeTest.AddTypeWorks (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks 31: [ OK ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry 31: [ OK ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType 31: [ OK ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFound 31: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFound (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.WrongNameNotFound 31: [ OK ] PreprocessingBondAtomTypeTest.WrongNameNotFound (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber 31: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber 31: [ OK ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber (0 ms) 31: [----------] 10 tests from PreprocessingBondAtomTypeTest (0 ms total) 31: 31: [----------] 5 tests from InsertMoleculesTest 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration 31: Reading solute configuration 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Try 1 success (now 8 atoms)! 31: 31: Added 1 molecules (out of 1 requested) 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 31: 31: Output configuration contains 8 atoms in 4 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (3 ms) 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Try 1 success (now 2 atoms)! 31: Try 2 success (now 4 atoms)! 31: Try 3 success (now 6 atoms)! 31: Try 4 success (now 8 atoms)! 31: Try 5 success (now 10 atoms)! 31: 31: Added 5 molecules (out of 5 requested) 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 31: 31: Output configuration contains 10 atoms in 10 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 31: Reading solute configuration 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Try 1 success (now 8 atoms)! 31: Try 2 success (now 10 atoms)! 31: 31: Added 2 molecules (out of 2 requested) 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 31: 31: Output configuration contains 10 atoms in 4 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 31: Reading solute configuration 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Try 1 success (now 650 atoms)! 31: Try 2 success (now 652 atoms)! 31: Try 3 success (now 654 atoms)! 31: Try 4 success (now 656 atoms)! 31: 31: Added 4 molecules (out of 4 requested) 31: Replaced 8 residues (24 atoms) 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 31: 31: Output configuration contains 632 atoms in 212 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (6 ms) 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Read 4 positions from file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_5.dat 31: 31: Try 1 success (now 2 atoms)! 31: Try 2 success (now 4 atoms)! 31: Try 3 Try 4 Try 5 Try 6 Try 7 Try 8 Try 9 Try 10 Try 11 Try 12 skipped position (0.990, 2.010, 3.000) 31: Try 13 success (now 6 atoms)! 31: 31: Added 3 molecules (out of 4 requested) 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 31: 31: Output configuration contains 6 atoms in 3 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) 31: [----------] 5 tests from InsertMoleculesTest (12 ms total) 31: 31: [----------] 14 tests from GetIrTest 31: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines 31: Ignoring obsolete mdp entry 'title' 31: Replacing old mdp entry 'xtc_grps' by 'compressed-x-grps' 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_HandlesDifferentKindsOfMdpLines_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (3 ms) 31: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 31: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) 31: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) 31: [ RUN ] GetIrTest.RejectsValueWithoutKey 31: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) 31: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue 31: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (3 ms) 31: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 31: [ RUN ] GetIrTest.AcceptsEmptyLines 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 31: [ RUN ] GetIrTest.AcceptsElectricField 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsElectricField (2 ms) 31: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 31: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) 31: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 31: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) 31: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 31: [ RUN ] GetIrTest.RejectsImplicitSolventYes 31: [ OK ] GetIrTest.RejectsImplicitSolventYes (3 ms) 31: [ RUN ] GetIrTest.AcceptsMimic 31: 31: NOTE 1 [file /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsMimic (2 ms) 31: [----------] 14 tests from GetIrTest (34 ms total) 31: 31: [----------] 5 tests from SolvateTest 31: [ RUN ] SolvateTest.cs_box_Works 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 1x1x1 boxes 31: Solvent box contains 270 atoms in 90 residues 31: Removed 129 solvent atoms due to solvent-solvent overlap 31: Sorting configuration 31: Found 1 molecule type: 31: SOL ( 3 atoms): 47 residues 31: Generated solvent containing 141 atoms in 47 residues 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_box_Works_out.gro 31: 31: Output configuration contains 141 atoms in 47 residues 31: Volume : 1.331 (nm^3) 31: Density : 1056.36 (g/l) 31: Number of solvent molecules: 47 31: 31: [ OK ] SolvateTest.cs_box_Works (7 ms) 31: [ RUN ] SolvateTest.cs_cp_Works 31: Reading solute configuration 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 2x2x2 boxes 31: Solvent box contains 3660 atoms in 1220 residues 31: Removed 987 solvent atoms due to solvent-solvent overlap 31: Removed 15 solvent atoms due to solute-solvent overlap 31: Sorting configuration 31: Found 1 molecule type: 31: SOL ( 3 atoms): 886 residues 31: Generated solvent containing 2658 atoms in 886 residues 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_Works_out.gro 31: 31: Output configuration contains 2664 atoms in 888 residues 31: Volume : 27.2709 (nm^3) 31: Density : 974.777 (g/l) 31: Number of solvent molecules: 886 31: 31: [ OK ] SolvateTest.cs_cp_Works (32 ms) 31: [ RUN ] SolvateTest.cs_cp_p_Works 31: Reading solute configuration 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 2x2x2 boxes 31: Solvent box contains 3660 atoms in 1220 residues 31: Removed 987 solvent atoms due to solvent-solvent overlap 31: Removed 15 solvent atoms due to solute-solvent overlap 31: Sorting configuration 31: Found 1 molecule type: 31: SOL ( 3 atoms): 886 residues 31: Generated solvent containing 2658 atoms in 886 residues 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_out.gro 31: 31: Output configuration contains 2664 atoms in 888 residues 31: Volume : 27.2709 (nm^3) 31: Density : 974.777 (g/l) 31: Number of solvent molecules: 886 31: 31: Processing topology 31: Adding line for 886 solvent molecules with resname (SOL) to topology file (/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) 31: [ OK ] SolvateTest.cs_cp_p_Works (33 ms) 31: [ RUN ] SolvateTest.shell_Works 31: Reading solute configuration 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 2x2x2 boxes 31: Solvent box contains 3660 atoms in 1220 residues 31: Removed 987 solvent atoms due to solvent-solvent overlap 31: Removed 1902 solvent atoms more than 1.000000 nm from solute. 31: Removed 15 solvent atoms due to solute-solvent overlap 31: Sorting configuration 31: Found 1 molecule type: 31: SOL ( 3 atoms): 252 residues 31: Generated solvent containing 756 atoms in 252 residues 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_shell_Works_out.gro 31: 31: Output configuration contains 762 atoms in 254 residues 31: Volume : 27.2709 (nm^3) 31: Density : 279.3 (g/l) 31: Number of solvent molecules: 252 31: 31: [ OK ] SolvateTest.shell_Works (15 ms) 31: [ RUN ] SolvateTest.update_Topology_Works 31: Reading solute configuration 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 3x3x3 boxes 31: Solvent box contains 14952 atoms in 4984 residues 31: Removed 2787 solvent atoms due to solvent-solvent overlap 31: Removed 30 solvent atoms due to solute-solvent overlap 31: Sorting configuration 31: Found 2 different molecule types: 31: HOH ( 3 atoms): 1876 residues 31: SOL ( 3 atoms): 2169 residues 31: Generated solvent containing 0 atoms in 0 residues 31: Writing generated configuration to /<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_out.gro 31: 31: Output configuration contains 12141 atoms in 4047 residues 31: Volume : 125 (nm^3) 31: Density : 968.963 (g/l) 31: Number of solvent molecules: 4045 31: 31: Processing topology 31: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 31: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/<>/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 31: [ OK ] SolvateTest.update_Topology_Works (133 ms) 31: [----------] 5 tests from SolvateTest (220 ms total) 31: 31: [----------] 1 test from TopDirTests 31: [ RUN ] TopDirTests.NamesArrayHasCorrectSize 31: [ OK ] TopDirTests.NamesArrayHasCorrectSize (0 ms) 31: [----------] 1 test from TopDirTests (0 ms total) 31: 31: [----------] 18 tests from SinglePeptideFragments/EditconfTest 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (4 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (4 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (3 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (2 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (2 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (3 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (2 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 31: 31: Select a group for output: 31: Group 0 ( two_residues) has 23 elements 31: There is one group in the index 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (3 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 31: 31: Select a group for output: 31: Group 0 ( two_residues) has 23 elements 31: There is one group in the index 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (4 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 31: 31: Select a group for output: 31: Group 0 ( two_residues) has 23 elements 31: There is one group in the index 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (3 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 31: 31: Select a group for output: 31: Group 0 ( two_residues) has 23 elements 31: There is one group in the index 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (2 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 31: 31: Select a group for output: 31: Group 0 ( two_residues) has 23 elements 31: There is one group in the index 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 31: 31: Select a group for output: 31: Group 0 ( two_residues) has 23 elements 31: There is one group in the index 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 31: 31: Select a group for output: 31: Group 0 ( two_residues) has 23 elements 31: There is one group in the index 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (2 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 31: 31: Select a group for output: 31: Group 0 ( two_residues) has 23 elements 31: There is one group in the index 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) 31: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 31: 31: Select a group for output: 31: Group 0 ( two_residues) has 23 elements 31: There is one group in the index 31: Note that major changes are planned in future for editconf, to improve usability and utility. 31: Read 252 atoms 31: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 31: No velocities found 31: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (2 ms) 31: [----------] 18 tests from SinglePeptideFragments/EditconfTest (41 ms total) 31: 31: [----------] Global test environment tear-down 31: [==========] 68 tests from 9 test cases ran. (874 ms total) 31: [ PASSED ] 68 tests. 31/52 Test #31: GmxPreprocessTests .................. Passed 0.88 sec test 32 Start 32: Pdb2gmx1Test 32: Test command: /<>/build/basic/bin/pdb2gmx1-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/Pdb2gmx1Test.xml" 32: Test timeout computed to be: 30 32: [==========] Running 24 tests from 1 test case. 32: [----------] Global test environment set-up. 32: [----------] 24 tests from ForOplsaa/Pdb2gmxTest 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/0 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 0 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/0 (51 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/1 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 0 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/1 (54 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/2 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 0 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/2 (50 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/3 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 0 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/3 (46 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/4 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Marked 124 virtual sites 32: Added 16 dummy masses 32: Added 26 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 130 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/4 (56 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/5 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Marked 132 virtual sites 32: Added 10 dummy masses 32: Added 19 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 133 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/5 (59 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/6 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Marked 123 virtual sites 32: Added 22 dummy masses 32: Added 35 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 132 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/6 (56 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/7 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Marked 111 virtual sites 32: Added 18 dummy masses 32: Added 31 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 116 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/7 (48 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/8 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 0 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/8 (51 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/9 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 0 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/9 (53 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/10 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 0 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/10 (50 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/11 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 0 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/11 (46 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/12 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Marked 124 virtual sites 32: Added 16 dummy masses 32: Added 26 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 130 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/12 (53 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/13 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Marked 132 virtual sites 32: Added 10 dummy masses 32: Added 19 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 133 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/13 (59 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/14 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Marked 123 virtual sites 32: Added 22 dummy masses 32: Added 35 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 132 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/14 (57 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/15 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Marked 111 virtual sites 32: Added 18 dummy masses 32: Added 31 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 116 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/15 (52 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/16 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 0 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/16 (52 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/17 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 0 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/17 (59 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/18 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 0 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/18 (52 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/19 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 0 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/19 (46 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/20 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Marked 124 virtual sites 32: Added 16 dummy masses 32: Added 26 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 130 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/20 (58 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/21 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Marked 132 virtual sites 32: Added 10 dummy masses 32: Added 19 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 133 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/21 (63 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/22 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Marked 123 virtual sites 32: Added 22 dummy masses 32: Added 35 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 132 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/22 (63 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/23 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Marked 111 virtual sites 32: Added 18 dummy masses 32: Added 31 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 116 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge -0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/23 (51 ms) 32: [----------] 24 tests from ForOplsaa/Pdb2gmxTest (1286 ms total) 32: 32: [----------] Global test environment tear-down 32: [==========] 24 tests from 1 test case ran. (1286 ms total) 32: [ PASSED ] 24 tests. 32/52 Test #32: Pdb2gmx1Test ........................ Passed 1.29 sec test 33 Start 33: Pdb2gmx2Test 33: Test command: /<>/build/basic/bin/pdb2gmx2-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/Pdb2gmx2Test.xml" 33: Test timeout computed to be: 30 33: [==========] Running 32 tests from 2 test cases. 33: [----------] Global test environment set-up. 33: [----------] 16 tests from ForGromos43a1/Pdb2gmxTest 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/0 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 172, now 167 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 305 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 77 impropers, 241 angles 33: 267 pairs, 167 bonds and 0 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 165 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/0 (41 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/1 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 216, now 211 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 429 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 134 impropers, 316 angles 33: 273 pairs, 211 bonds and 0 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 202 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/1 (40 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/2 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 179, now 174 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 349 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 102 impropers, 260 angles 33: 242 pairs, 174 bonds and 0 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 168 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/2 (32 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/3 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 159, now 154 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 299 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 80 impropers, 227 angles 33: 232 pairs, 154 bonds and 0 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 150 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/3 (30 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/4 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 172, now 167 33: Marked 37 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 305 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 77 impropers, 241 angles 33: 267 pairs, 167 bonds and 37 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 165 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/4 (35 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/5 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 216, now 211 33: Marked 53 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 429 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 134 impropers, 316 angles 33: 273 pairs, 211 bonds and 51 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 202 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/5 (39 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/6 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 179, now 174 33: Marked 36 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 349 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 102 impropers, 260 angles 33: 242 pairs, 174 bonds and 36 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 168 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/6 (35 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/7 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 159, now 154 33: Marked 33 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 299 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 80 impropers, 227 angles 33: 232 pairs, 154 bonds and 31 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 150 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/7 (33 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/8 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 172, now 167 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 305 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 77 impropers, 241 angles 33: 267 pairs, 167 bonds and 0 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 165 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/8 (30 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/9 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 216, now 211 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 429 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 134 impropers, 316 angles 33: 273 pairs, 211 bonds and 0 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 202 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/9 (36 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/10 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 179, now 174 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 349 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 102 impropers, 260 angles 33: 242 pairs, 174 bonds and 0 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 168 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/10 (29 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/11 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 159, now 154 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 299 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 80 impropers, 227 angles 33: 232 pairs, 154 bonds and 0 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 150 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/11 (28 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/12 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 172, now 167 33: Marked 37 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 305 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 77 impropers, 241 angles 33: 267 pairs, 167 bonds and 37 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 165 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/12 (31 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/13 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 216, now 211 33: Marked 53 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 429 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 134 impropers, 316 angles 33: 273 pairs, 211 bonds and 51 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 202 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/13 (37 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/14 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 179, now 174 33: Marked 36 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 349 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 102 impropers, 260 angles 33: 242 pairs, 174 bonds and 36 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 168 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/14 (32 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/15 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 159, now 154 33: Marked 33 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 299 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 80 impropers, 227 angles 33: 232 pairs, 154 bonds and 31 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 150 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/15 (31 ms) 33: [----------] 16 tests from ForGromos43a1/Pdb2gmxTest (540 ms total) 33: 33: [----------] 16 tests from ForGromos53a6/Pdb2gmxTest 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/0 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 174, now 169 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 312 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 79 impropers, 245 angles 33: 267 pairs, 169 bonds and 0 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 167 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/0 (33 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/1 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 220, now 215 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 443 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 138 impropers, 324 angles 33: 273 pairs, 215 bonds and 0 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 206 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/1 (38 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/2 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 181, now 176 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 356 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 104 impropers, 264 angles 33: 242 pairs, 176 bonds and 0 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 170 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/2 (34 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/3 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 161, now 156 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 306 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 82 impropers, 231 angles 33: 232 pairs, 156 bonds and 0 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 152 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/3 (31 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/4 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 174, now 169 33: Marked 39 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 312 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 79 impropers, 245 angles 33: 267 pairs, 169 bonds and 39 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 167 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/4 (33 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/5 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 220, now 215 33: Marked 57 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 443 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 138 impropers, 324 angles 33: 273 pairs, 215 bonds and 55 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 206 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/5 (40 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/6 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 181, now 176 33: Marked 38 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 356 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 104 impropers, 264 angles 33: 242 pairs, 176 bonds and 38 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 170 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/6 (35 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/7 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 161, now 156 33: Marked 35 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 306 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 82 impropers, 231 angles 33: 232 pairs, 156 bonds and 33 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 152 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/7 (32 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/8 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 174, now 169 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 312 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 79 impropers, 245 angles 33: 267 pairs, 169 bonds and 0 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 167 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/8 (33 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/9 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 220, now 215 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 443 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 138 impropers, 324 angles 33: 273 pairs, 215 bonds and 0 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 206 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/9 (38 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/10 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 181, now 176 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 356 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 104 impropers, 264 angles 33: 242 pairs, 176 bonds and 0 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 170 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/10 (33 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/11 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 161, now 156 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 306 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 82 impropers, 231 angles 33: 232 pairs, 156 bonds and 0 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 152 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/11 (31 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/12 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 174, now 169 33: Marked 39 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 312 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 79 impropers, 245 angles 33: 267 pairs, 169 bonds and 39 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 167 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/12 (34 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/13 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 220, now 215 33: Marked 57 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 443 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 138 impropers, 324 angles 33: 273 pairs, 215 bonds and 55 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 206 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/13 (40 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/14 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 181, now 176 33: Marked 38 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 356 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 104 impropers, 264 angles 33: 242 pairs, 176 bonds and 38 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 170 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/14 (35 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/15 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 161, now 156 33: Marked 35 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 306 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 82 impropers, 231 angles 33: 232 pairs, 156 bonds and 33 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 152 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/15 (32 ms) 33: [----------] 16 tests from ForGromos53a6/Pdb2gmxTest (552 ms total) 33: 33: [----------] Global test environment tear-down 33: [==========] 32 tests from 2 test cases ran. (1092 ms total) 33: [ PASSED ] 32 tests. 33/52 Test #33: Pdb2gmx2Test ........................ Passed 1.10 sec test 34 Start 34: Pdb2gmx3Test 34: Test command: /<>/build/basic/bin/pdb2gmx3-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/Pdb2gmx3Test.xml" 34: Test timeout computed to be: 30 34: [==========] Running 28 tests from 4 test cases. 34: [----------] Global test environment set-up. 34: [----------] 8 tests from ForAmber99sb_ildn/Pdb2gmxTest 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/0 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 255, now 254 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 653 pairs 34: Before cleaning: 691 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 691 dihedrals, 51 impropers, 457 angles 34: 650 pairs, 254 bonds and 0 virtual sites 34: Total mass 1846.132 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 128 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (128 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 252 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/0 (46 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/1 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 30 donors and 22 acceptors were found. 34: There are 36 hydrogen bonds 34: Will use HISE for residue 29 34: Will use HISE for residue 32 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS27 HIS29 34: SG90 NE2111 34: HIS29 NE2111 0.987 34: HIS32 NE2135 1.590 1.155 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 291, now 290 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 748 pairs 34: Before cleaning: 788 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 788 dihedrals, 72 impropers, 516 angles 34: 736 pairs, 290 bonds and 0 virtual sites 34: Total mass 2088.366 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 34: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 149 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (149 atoms, 16 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue PHE33 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 281 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/1 (51 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/2 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 22 acceptors were found. 34: There are 26 hydrogen bonds 34: Will use HISE for residue 45 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS45 34: NE295 34: MET46 SD102 1.078 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 262, now 261 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 676 pairs 34: Before cleaning: 727 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 727 dihedrals, 56 impropers, 472 angles 34: 667 pairs, 261 bonds and 0 virtual sites 34: Total mass 1861.124 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 34: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 132 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (132 atoms, 16 residues) 34: Identified residue ALA34 as a starting terminus. 34: Identified residue ALA49 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/2 (47 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/3 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 21 acceptors were found. 34: There are 30 hydrogen bonds 34: Will use HISE for residue 60 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS60 34: NE285 34: CYS62 SG98 0.803 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 233, now 232 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 603 pairs 34: Before cleaning: 634 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 634 dihedrals, 48 impropers, 419 angles 34: 597 pairs, 232 bonds and 0 virtual sites 34: Total mass 1662.888 a.m.u. 34: Total charge -0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 34: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 117 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (117 atoms, 16 residues) 34: Identified residue LYS50 as a starting terminus. 34: Identified residue PRO65 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 228 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/3 (42 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/4 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 255, now 254 34: Marked 124 virtual sites 34: Added 16 dummy masses 34: Added 26 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 653 pairs 34: Before cleaning: 691 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 691 dihedrals, 51 impropers, 457 angles 34: 650 pairs, 254 bonds and 130 virtual sites 34: Total mass 1846.132 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 128 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (128 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 252 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/4 (48 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/5 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 30 donors and 22 acceptors were found. 34: There are 36 hydrogen bonds 34: Will use HISE for residue 29 34: Will use HISE for residue 32 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS27 HIS29 34: SG90 NE2111 34: HIS29 NE2111 0.987 34: HIS32 NE2135 1.590 1.155 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 291, now 290 34: Marked 132 virtual sites 34: Added 10 dummy masses 34: Added 19 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 748 pairs 34: Before cleaning: 788 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 788 dihedrals, 72 impropers, 516 angles 34: 736 pairs, 290 bonds and 133 virtual sites 34: Total mass 2088.366 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 34: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 149 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (149 atoms, 16 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue PHE33 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 281 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/5 (52 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/6 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 22 acceptors were found. 34: There are 26 hydrogen bonds 34: Will use HISE for residue 45 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS45 34: NE295 34: MET46 SD102 1.078 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 262, now 261 34: Marked 123 virtual sites 34: Added 22 dummy masses 34: Added 35 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 676 pairs 34: Before cleaning: 727 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 727 dihedrals, 56 impropers, 472 angles 34: 667 pairs, 261 bonds and 132 virtual sites 34: Total mass 1861.124 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 34: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 132 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (132 atoms, 16 residues) 34: Identified residue ALA34 as a starting terminus. 34: Identified residue ALA49 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/6 (49 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/7 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 21 acceptors were found. 34: There are 30 hydrogen bonds 34: Will use HISE for residue 60 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS60 34: NE285 34: CYS62 SG98 0.803 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 233, now 232 34: Marked 111 virtual sites 34: Added 18 dummy masses 34: Added 31 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 603 pairs 34: Before cleaning: 634 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 634 dihedrals, 48 impropers, 419 angles 34: 597 pairs, 232 bonds and 116 virtual sites 34: Total mass 1662.888 a.m.u. 34: Total charge -0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 34: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 117 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (117 atoms, 16 residues) 34: Identified residue LYS50 as a starting terminus. 34: Identified residue PRO65 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 228 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/7 (43 ms) 34: [----------] 8 tests from ForAmber99sb_ildn/Pdb2gmxTest (378 ms total) 34: 34: [----------] 8 tests from ForCharmm27/Pdb2gmxTest 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/0 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 254, now 254 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 653 pairs 34: Before cleaning: 663 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 663 dihedrals, 48 impropers, 457 angles 34: 650 pairs, 254 bonds and 0 virtual sites 34: Total mass 1846.115 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 128 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (128 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 252 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/0 (45 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/1 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 30 donors and 22 acceptors were found. 34: There are 36 hydrogen bonds 34: Will use HISE for residue 29 34: Will use HISE for residue 32 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS27 HIS29 34: SG90 NE2111 34: HIS29 NE2111 0.987 34: HIS32 NE2135 1.590 1.155 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 290, now 290 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 748 pairs 34: Before cleaning: 778 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 778 dihedrals, 49 impropers, 516 angles 34: 736 pairs, 290 bonds and 0 virtual sites 34: Total mass 2088.361 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 34: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 149 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (149 atoms, 16 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue PHE33 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus PHE-33: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 281 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/1 (51 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/2 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 22 acceptors were found. 34: There are 26 hydrogen bonds 34: Will use HISE for residue 45 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS45 34: NE295 34: MET46 SD102 1.078 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 261, now 261 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 676 pairs 34: Before cleaning: 696 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 696 dihedrals, 39 impropers, 472 angles 34: 667 pairs, 261 bonds and 0 virtual sites 34: Total mass 1861.130 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 34: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 132 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (132 atoms, 16 residues) 34: Identified residue ALA34 as a starting terminus. 34: Identified residue ALA49 as a ending terminus. 34: Start terminus ALA-34: NH3+ 34: End terminus ALA-49: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/2 (46 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/3 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 21 acceptors were found. 34: There are 30 hydrogen bonds 34: Will use HISE for residue 60 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS60 34: NE285 34: CYS62 SG98 0.803 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 232, now 232 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 603 pairs 34: Before cleaning: 618 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 618 dihedrals, 38 impropers, 419 angles 34: 597 pairs, 232 bonds and 0 virtual sites 34: Total mass 1662.885 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 34: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 117 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (117 atoms, 16 residues) 34: Identified residue LYS50 as a starting terminus. 34: Identified residue PRO65 as a ending terminus. 34: Start terminus LYS-50: NH3+ 34: End terminus PRO-65: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 228 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/3 (41 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/4 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 254, now 254 34: Marked 124 virtual sites 34: Added 16 dummy masses 34: Added 26 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 653 pairs 34: Before cleaning: 663 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 663 dihedrals, 48 impropers, 457 angles 34: 650 pairs, 254 bonds and 130 virtual sites 34: Total mass 1846.115 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 128 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (128 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 252 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/4 (50 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/5 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 30 donors and 22 acceptors were found. 34: There are 36 hydrogen bonds 34: Will use HISE for residue 29 34: Will use HISE for residue 32 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS27 HIS29 34: SG90 NE2111 34: HIS29 NE2111 0.987 34: HIS32 NE2135 1.590 1.155 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 290, now 290 34: Marked 132 virtual sites 34: Added 10 dummy masses 34: Added 19 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 748 pairs 34: Before cleaning: 778 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 778 dihedrals, 49 impropers, 516 angles 34: 736 pairs, 290 bonds and 133 virtual sites 34: Total mass 2088.361 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 34: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 149 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (149 atoms, 16 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue PHE33 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus PHE-33: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 281 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/5 (54 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/6 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 22 acceptors were found. 34: There are 26 hydrogen bonds 34: Will use HISE for residue 45 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS45 34: NE295 34: MET46 SD102 1.078 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 261, now 261 34: Marked 123 virtual sites 34: Added 22 dummy masses 34: Added 35 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 676 pairs 34: Before cleaning: 696 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 696 dihedrals, 39 impropers, 472 angles 34: 667 pairs, 261 bonds and 132 virtual sites 34: Total mass 1861.130 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 34: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 132 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (132 atoms, 16 residues) 34: Identified residue ALA34 as a starting terminus. 34: Identified residue ALA49 as a ending terminus. 34: Start terminus ALA-34: NH3+ 34: End terminus ALA-49: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/6 (51 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/7 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 21 acceptors were found. 34: There are 30 hydrogen bonds 34: Will use HISE for residue 60 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS60 34: NE285 34: CYS62 SG98 0.803 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 232, now 232 34: Marked 111 virtual sites 34: Added 18 dummy masses 34: Added 31 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 603 pairs 34: Before cleaning: 618 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 618 dihedrals, 38 impropers, 419 angles 34: 597 pairs, 232 bonds and 116 virtual sites 34: Total mass 1662.885 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 34: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 117 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (117 atoms, 16 residues) 34: Identified residue LYS50 as a starting terminus. 34: Identified residue PRO65 as a ending terminus. 34: Start terminus LYS-50: NH3+ 34: End terminus PRO-65: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 228 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/7 (43 ms) 34: [----------] 8 tests from ForCharmm27/Pdb2gmxTest (382 ms total) 34: 34: [----------] 8 tests from ChainSep/Pdb2gmxTest 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/0 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 258, now 258 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 651 pairs 34: Before cleaning: 661 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 10 cmap torsion pairs 34: There are 661 dihedrals, 46 impropers, 463 angles 34: 648 pairs, 258 bonds and 0 virtual sites 34: Total mass 1882.146 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on changing chain id only (ignoring TER records). 34: 34: Merged chains into joint molecule definitions at 2 places. 34: 34: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 16 127 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (127 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue GLU5 as a ending terminus. 34: Identified residue PHE6 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus GLU-5: COO- 34: Start terminus PHE-6: NH3+ 34: End terminus MET-12: COO- 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 258 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/0 (47 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/1 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 50, now 50 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 123 pairs 34: Before cleaning: 123 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 2 cmap torsion pairs 34: There are 123 dihedrals, 9 impropers, 88 angles 34: 123 pairs, 50 bonds and 0 virtual sites 34: Total mass 434.421 a.m.u. 34: Total charge -2.000 e 34: Writing topology 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 10 donors and 7 acceptors were found. 34: There are 7 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS8 34: NE223 34: MET12 SD55 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 125, now 125 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 317 pairs 34: Before cleaning: 322 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 5 cmap torsion pairs 34: There are 322 dihedrals, 19 impropers, 227 angles 34: 314 pairs, 125 bonds and 0 virtual sites 34: Total mass 846.083 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 83, now 83 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 211 pairs 34: Before cleaning: 216 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 3 cmap torsion pairs 34: There are 216 dihedrals, 18 impropers, 148 angles 34: 211 pairs, 83 bonds and 0 virtual sites 34: Total mass 601.643 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: Now there are 258 atoms and 16 residues 34: Total mass in system 1882.146 a.m.u. 34: Total charge in system 0.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on changing chain id only (ignoring TER records). 34: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 4 28 34: 2 'B' 7 58 34: 3 'C' 5 41 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (28 atoms, 4 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue GLU5 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus GLU-5: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 4 residues with 51 atoms 34: Chain time... 34: Processing chain 2 'B' (58 atoms, 7 residues) 34: Identified residue PHE6 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Start terminus PHE-6: NH3+ 34: End terminus MET-12: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 7 residues with 124 atoms 34: Chain time... 34: Processing chain 3 'C' (41 atoms, 5 residues) 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 5 residues with 83 atoms 34: Chain time... 34: Including chain 1 in system: 51 atoms 4 residues 34: Including chain 2 in system: 124 atoms 7 residues 34: Including chain 3 in system: 83 atoms 5 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/1 (32 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/2 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 258, now 258 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 651 pairs 34: Before cleaning: 661 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 10 cmap torsion pairs 34: There are 661 dihedrals, 46 impropers, 463 angles 34: 648 pairs, 258 bonds and 0 virtual sites 34: Total mass 1882.146 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records only (ignoring chain id). 34: 34: Merged chains into joint molecule definitions at 2 places. 34: 34: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 16 127 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (127 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ILE9 as a ending terminus. 34: Identified residue LYS10 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ILE-9: COO- 34: Start terminus LYS-10: NH3+ 34: End terminus MET-12: COO- 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 258 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/2 (45 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/3 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 10 donors and 12 acceptors were found. 34: There are 13 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 34: SG9 34: HIS8 NE251 1.055 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 115, now 115 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 288 pairs 34: Before cleaning: 293 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 6 cmap torsion pairs 34: There are 293 dihedrals, 23 impropers, 203 angles 34: 285 pairs, 115 bonds and 0 virtual sites 34: Total mass 888.952 a.m.u. 34: Total charge -2.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 60, now 60 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 152 pairs 34: Before cleaning: 152 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 152 dihedrals, 5 impropers, 112 angles 34: 152 pairs, 60 bonds and 0 virtual sites 34: Total mass 391.552 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 83, now 83 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 211 pairs 34: Before cleaning: 216 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 3 cmap torsion pairs 34: There are 216 dihedrals, 18 impropers, 148 angles 34: 211 pairs, 83 bonds and 0 virtual sites 34: Total mass 601.643 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: Now there are 258 atoms and 16 residues 34: Total mass in system 1882.146 a.m.u. 34: Total charge in system 0.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records only (ignoring chain id). 34: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 8 61 34: 2 'B' 3 25 34: 3 'C' 5 41 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (61 atoms, 8 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ILE9 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ILE-9: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 8 residues with 114 atoms 34: Chain time... 34: Processing chain 2 'B' (25 atoms, 3 residues) 34: Identified residue LYS10 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Start terminus LYS-10: NH3+ 34: End terminus MET-12: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 61 atoms 34: Chain time... 34: Processing chain 3 'C' (41 atoms, 5 residues) 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 5 residues with 83 atoms 34: Chain time... 34: Including chain 1 in system: 114 atoms 8 residues 34: Including chain 2 in system: 61 atoms 3 residues 34: Including chain 3 in system: 83 atoms 5 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/3 (31 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/4 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 260, now 260 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 650 pairs 34: Before cleaning: 660 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 8 cmap torsion pairs 34: There are 660 dihedrals, 45 impropers, 466 angles 34: 647 pairs, 260 bonds and 0 virtual sites 34: Total mass 1900.162 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: 34: Merged chains into joint molecule definitions at 3 places. 34: 34: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 16 127 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (127 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue GLU5 as a ending terminus. 34: Identified residue PHE6 as a starting terminus. 34: Identified residue ILE9 as a ending terminus. 34: Identified residue LYS10 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus GLU-5: COO- 34: Start terminus PHE-6: NH3+ 34: End terminus ILE-9: COO- 34: Start terminus LYS-10: NH3+ 34: End terminus MET-12: COO- 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 261 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/4 (47 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/5 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 50, now 50 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 123 pairs 34: Before cleaning: 123 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 2 cmap torsion pairs 34: There are 123 dihedrals, 9 impropers, 88 angles 34: 123 pairs, 50 bonds and 0 virtual sites 34: Total mass 434.421 a.m.u. 34: Total charge -2.000 e 34: Writing topology 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 6 donors and 4 acceptors were found. 34: There are 3 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 67, now 67 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 164 pairs 34: Before cleaning: 169 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 2 cmap torsion pairs 34: There are 169 dihedrals, 13 impropers, 118 angles 34: 161 pairs, 67 bonds and 0 virtual sites 34: Total mass 472.547 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 60, now 60 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 152 pairs 34: Before cleaning: 152 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 152 dihedrals, 5 impropers, 112 angles 34: 152 pairs, 60 bonds and 0 virtual sites 34: Total mass 391.552 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 83, now 83 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 211 pairs 34: Before cleaning: 216 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 3 cmap torsion pairs 34: There are 216 dihedrals, 18 impropers, 148 angles 34: 211 pairs, 83 bonds and 0 virtual sites 34: Total mass 601.643 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: Now there are 261 atoms and 16 residues 34: Total mass in system 1900.162 a.m.u. 34: Total charge in system 0.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: WARNING: Chain identifier 'B' is used in two non-sequential blocks. 34: They will be treated as separate chains unless you reorder your file. 34: There are 4 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 4 28 34: 2 'B' 4 33 34: 3 'B' 3 25 34: 4 'C' 5 41 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (28 atoms, 4 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue GLU5 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus GLU-5: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 4 residues with 51 atoms 34: Chain time... 34: Processing chain 2 'B' (33 atoms, 4 residues) 34: Identified residue PHE6 as a starting terminus. 34: Identified residue ILE9 as a ending terminus. 34: Start terminus PHE-6: NH3+ 34: End terminus ILE-9: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 4 residues with 66 atoms 34: Chain time... 34: Processing chain 3 'B' (25 atoms, 3 residues) 34: Identified residue LYS10 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Start terminus LYS-10: NH3+ 34: End terminus MET-12: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 61 atoms 34: Chain time... 34: Processing chain 4 'C' (41 atoms, 5 residues) 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 5 residues with 83 atoms 34: Chain time... 34: Including chain 1 in system: 51 atoms 4 residues 34: Including chain 2 in system: 66 atoms 4 residues 34: Including chain 3 in system: 61 atoms 3 residues 34: Including chain 4 in system: 83 atoms 5 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/5 (31 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/6 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 256, now 256 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 652 pairs 34: Before cleaning: 662 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 12 cmap torsion pairs 34: There are 662 dihedrals, 47 impropers, 460 angles 34: 649 pairs, 256 bonds and 0 virtual sites 34: Total mass 1864.131 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records and chain id changing. 34: 34: Merged chains into joint molecule definitions at 1 places. 34: 34: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 16 127 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (127 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus MET-12: COO- 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/6 (45 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/7 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 14 donors and 15 acceptors were found. 34: There are 20 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 173, now 173 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 441 pairs 34: Before cleaning: 446 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 9 cmap torsion pairs 34: There are 446 dihedrals, 29 impropers, 312 angles 34: 438 pairs, 173 bonds and 0 virtual sites 34: Total mass 1262.488 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 83, now 83 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 211 pairs 34: Before cleaning: 216 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 3 cmap torsion pairs 34: There are 216 dihedrals, 18 impropers, 148 angles 34: 211 pairs, 83 bonds and 0 virtual sites 34: Total mass 601.643 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: Now there are 255 atoms and 16 residues 34: Total mass in system 1864.131 a.m.u. 34: Total charge in system 0.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records and chain id changing. 34: There are 2 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 11 86 34: 2 'C' 5 41 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (86 atoms, 11 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus MET-12: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 11 residues with 172 atoms 34: Chain time... 34: Processing chain 2 'C' (41 atoms, 5 residues) 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 5 residues with 83 atoms 34: Chain time... 34: Including chain 1 in system: 172 atoms 11 residues 34: Including chain 2 in system: 83 atoms 5 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/7 (34 ms) 34: [----------] 8 tests from ChainSep/Pdb2gmxTest (313 ms total) 34: 34: [----------] 4 tests from ChainChanges/Pdb2gmxTest 34: [ RUN ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/0 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 35, now 35 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 83 pairs 34: Before cleaning: 83 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 83 dihedrals, 6 impropers, 61 angles 34: 83 pairs, 35 bonds and 0 virtual sites 34: Total mass 306.314 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 58, now 58 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 145 pairs 34: Before cleaning: 150 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 150 dihedrals, 5 impropers, 103 angles 34: 142 pairs, 58 bonds and 0 virtual sites 34: Total mass 404.468 a.m.u. 34: Total charge -0.000 e 34: Writing topology 34: Now there are 93 atoms and 6 residues 34: Total mass in system 710.782 a.m.u. 34: Total charge in system -1.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb... 34: Read 'Fragments of peptides and ions', 47 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on changing chain id only (ignoring TER records). 34: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 34: 34: chain #res #atoms 34: 1 'A' 3 19 34: 2 'B' 3 28 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (19 atoms, 3 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ASP4 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ASP-4: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 36 atoms 34: Chain time... 34: Processing chain 2 'B' (28 atoms, 3 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue TRP20 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus TRP-20: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 57 atoms 34: Chain time... 34: Including chain 1 in system: 36 atoms 3 residues 34: Including chain 2 in system: 57 atoms 3 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/0 (21 ms) 34: [ RUN ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/1 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 35, now 35 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 83 pairs 34: Before cleaning: 83 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 83 dihedrals, 6 impropers, 61 angles 34: 83 pairs, 35 bonds and 0 virtual sites 34: Total mass 306.314 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 58, now 58 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 145 pairs 34: Before cleaning: 150 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 150 dihedrals, 5 impropers, 103 angles 34: 142 pairs, 58 bonds and 0 virtual sites 34: Total mass 404.468 a.m.u. 34: Total charge -0.000 e 34: Writing topology 34: Now there are 93 atoms and 6 residues 34: Total mass in system 710.782 a.m.u. 34: Total charge in system -1.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb... 34: Read 'Fragments of peptides and ions', 47 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records only (ignoring chain id). 34: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 34: 34: chain #res #atoms 34: 1 'A' 3 19 34: 2 'B' 3 28 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (19 atoms, 3 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ASP4 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ASP-4: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 36 atoms 34: Chain time... 34: Processing chain 2 'B' (28 atoms, 3 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue TRP20 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus TRP-20: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 57 atoms 34: Chain time... 34: Including chain 1 in system: 36 atoms 3 residues 34: Including chain 2 in system: 57 atoms 3 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/1 (20 ms) 34: [ RUN ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/2 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 35, now 35 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 83 pairs 34: Before cleaning: 83 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 83 dihedrals, 6 impropers, 61 angles 34: 83 pairs, 35 bonds and 0 virtual sites 34: Total mass 306.314 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 58, now 58 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 145 pairs 34: Before cleaning: 150 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 150 dihedrals, 5 impropers, 103 angles 34: 142 pairs, 58 bonds and 0 virtual sites 34: Total mass 404.468 a.m.u. 34: Total charge -0.000 e 34: Writing topology 34: Now there are 93 atoms and 6 residues 34: Total mass in system 710.782 a.m.u. 34: Total charge in system -1.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb... 34: Read 'Fragments of peptides and ions', 47 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 34: 34: chain #res #atoms 34: 1 'A' 3 19 34: 2 'B' 3 28 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (19 atoms, 3 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ASP4 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ASP-4: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 36 atoms 34: Chain time... 34: Processing chain 2 'B' (28 atoms, 3 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue TRP20 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus TRP-20: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 57 atoms 34: Chain time... 34: Including chain 1 in system: 36 atoms 3 residues 34: Including chain 2 in system: 57 atoms 3 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/2 (21 ms) 34: [ RUN ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/3 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 35, now 35 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 83 pairs 34: Before cleaning: 83 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 83 dihedrals, 6 impropers, 61 angles 34: 83 pairs, 35 bonds and 0 virtual sites 34: Total mass 306.314 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 58, now 58 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 145 pairs 34: Before cleaning: 150 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 150 dihedrals, 5 impropers, 103 angles 34: 142 pairs, 58 bonds and 0 virtual sites 34: Total mass 404.468 a.m.u. 34: Total charge -0.000 e 34: Writing topology 34: Now there are 93 atoms and 6 residues 34: Total mass in system 710.782 a.m.u. 34: Total charge in system -1.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb... 34: Read 'Fragments of peptides and ions', 47 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records and chain id changing. 34: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 34: 34: chain #res #atoms 34: 1 'A' 3 19 34: 2 'B' 3 28 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (19 atoms, 3 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ASP4 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ASP-4: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 36 atoms 34: Chain time... 34: Processing chain 2 'B' (28 atoms, 3 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue TRP20 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus TRP-20: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 57 atoms 34: Chain time... 34: Including chain 1 in system: 36 atoms 3 residues 34: Including chain 2 in system: 57 atoms 3 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/3 (20 ms) 34: [----------] 4 tests from ChainChanges/Pdb2gmxTest (82 ms total) 34: 34: [----------] Global test environment tear-down 34: [==========] 28 tests from 4 test cases ran. (1155 ms total) 34: [ PASSED ] 28 tests. 34/52 Test #34: Pdb2gmx3Test ........................ Passed 1.16 sec test 35 Start 35: CorrelationsTest 35: Test command: /<>/build/basic/bin/correlations-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/CorrelationsTest.xml" 35: Test timeout computed to be: 30 35: [==========] Running 11 tests from 2 test cases. 35: [----------] Global test environment set-up. 35: [----------] 10 tests from AutocorrTest 35: [ RUN ] AutocorrTest.EacNormal 35: [ OK ] AutocorrTest.EacNormal (31 ms) 35: [ RUN ] AutocorrTest.EacNoNormalize 35: [ OK ] AutocorrTest.EacNoNormalize (17 ms) 35: [ RUN ] AutocorrTest.EacCos 35: [ OK ] AutocorrTest.EacCos (23 ms) 35: [ RUN ] AutocorrTest.EacVector 35: [ OK ] AutocorrTest.EacVector (43 ms) 35: [ RUN ] AutocorrTest.EacRcross 35: [ OK ] AutocorrTest.EacRcross (1 ms) 35: [ RUN ] AutocorrTest.EacP0 35: [ OK ] AutocorrTest.EacP0 (24 ms) 35: [ RUN ] AutocorrTest.EacP1 35: [ OK ] AutocorrTest.EacP1 (8 ms) 35: [ RUN ] AutocorrTest.EacP2 35: [ OK ] AutocorrTest.EacP2 (15 ms) 35: [ RUN ] AutocorrTest.EacP3 35: [ OK ] AutocorrTest.EacP3 (2 ms) 35: [ RUN ] AutocorrTest.EacP4 35: [ OK ] AutocorrTest.EacP4 (8 ms) 35: [----------] 10 tests from AutocorrTest (173 ms total) 35: 35: [----------] 1 test from ManyAutocorrelationTest 35: [ RUN ] ManyAutocorrelationTest.Empty 35: [ OK ] ManyAutocorrelationTest.Empty (0 ms) 35: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 35: 35: [----------] Global test environment tear-down 35: [==========] 11 tests from 2 test cases ran. (174 ms total) 35: [ PASSED ] 11 tests. 35/52 Test #35: CorrelationsTest .................... Passed 0.18 sec test 36 Start 36: AnalysisDataUnitTests 36: Test command: /<>/build/basic/bin/analysisdata-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/AnalysisDataUnitTests.xml" 36: Test timeout computed to be: 30 36: [==========] Running 69 tests from 14 test cases. 36: [----------] Global test environment set-up. 36: [----------] 3 tests from AnalysisDataInitializationTest 36: [ RUN ] AnalysisDataInitializationTest.BasicInitialization 36: [ OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms) 36: [ RUN ] AnalysisDataInitializationTest.ChecksMultiColumnModules 36: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) 36: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 36: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) 36: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) 36: 36: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = (anonymous namespace)::SimpleInputData 36: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 36: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames 36: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 36: [ RUN ] AnalysisDataCommonTest/0.FullStorageWorks 36: [ OK ] AnalysisDataCommonTest/0.FullStorageWorks (0 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 36: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (1 ms) 36: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 36: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) 36: [----------] 8 tests from AnalysisDataCommonTest/0 (3 ms total) 36: 36: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 36: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 36: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames 36: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks 36: [ OK ] AnalysisDataCommonTest/1.FullStorageWorks (1 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData 36: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 36: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) 36: [----------] 8 tests from AnalysisDataCommonTest/1 (2 ms total) 36: 36: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 36: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly 36: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames 36: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 36: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks 36: [ OK ] AnalysisDataCommonTest/2.FullStorageWorks (0 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData 36: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (1 ms) 36: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 36: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) 36: [----------] 8 tests from AnalysisDataCommonTest/2 (3 ms total) 36: 36: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 36: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 36: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames 36: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) 36: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks 36: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 36: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 36: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 36: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (1 ms) 36: [----------] 8 tests from AnalysisDataCommonTest/3 (3 ms total) 36: 36: [----------] 4 tests from AnalysisArrayDataTest 36: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly 36: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (0 ms) 36: [ RUN ] AnalysisArrayDataTest.StorageWorks 36: [ OK ] AnalysisArrayDataTest.StorageWorks (0 ms) 36: [ RUN ] AnalysisArrayDataTest.CanSetXAxis 36: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 36: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 36: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) 36: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) 36: 36: [----------] 6 tests from AverageModuleTest 36: [ RUN ] AverageModuleTest.BasicTest 36: [ OK ] AverageModuleTest.BasicTest (1 ms) 36: [ RUN ] AverageModuleTest.HandlesMultipointData 36: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 36: [ RUN ] AverageModuleTest.HandlesMultipleDataSets 36: [ OK ] AverageModuleTest.HandlesMultipleDataSets (1 ms) 36: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 36: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 36: [ RUN ] AverageModuleTest.CanCustomizeXAxis 36: [ OK ] AverageModuleTest.CanCustomizeXAxis (1 ms) 36: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 36: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) 36: [----------] 6 tests from AverageModuleTest (3 ms total) 36: 36: [----------] 2 tests from FrameAverageModuleTest 36: [ RUN ] FrameAverageModuleTest.BasicTest 36: [ OK ] FrameAverageModuleTest.BasicTest (1 ms) 36: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 36: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) 36: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 36: 36: [----------] 7 tests from AnalysisHistogramSettingsTest 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBins (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange (0 ms) 36: [----------] 7 tests from AnalysisHistogramSettingsTest (0 ms total) 36: 36: [----------] 2 tests from SimpleHistogramModuleTest 36: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 36: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) 36: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 36: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 36: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) 36: 36: [----------] 3 tests from WeightedHistogramModuleTest 36: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly 36: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms) 36: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 36: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 36: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 36: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) 36: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 36: 36: [----------] 3 tests from BinAverageModuleTest 36: [ RUN ] BinAverageModuleTest.ComputesCorrectly 36: [ OK ] BinAverageModuleTest.ComputesCorrectly (1 ms) 36: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 36: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 36: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 36: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (1 ms) 36: [----------] 3 tests from BinAverageModuleTest (2 ms total) 36: 36: [----------] 4 tests from AbstractAverageHistogramTest 36: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly 36: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (1 ms) 36: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 36: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 36: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 36: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (1 ms) 36: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 36: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (1 ms) 36: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) 36: 36: [----------] 3 tests from LifetimeModuleTest 36: [ RUN ] LifetimeModuleTest.BasicTest 36: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 36: [ RUN ] LifetimeModuleTest.CumulativeTest 36: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 36: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 36: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (1 ms) 36: [----------] 3 tests from LifetimeModuleTest (1 ms total) 36: 36: [----------] Global test environment tear-down 36: [==========] 69 tests from 14 test cases ran. (25 ms total) 36: [ PASSED ] 69 tests. 36/52 Test #36: AnalysisDataUnitTests ............... Passed 0.03 sec test 37 Start 37: CoordinateIOTests 37: Test command: /<>/build/basic/bin/coordinateio-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/CoordinateIOTests.xml" 37: Test timeout computed to be: 30 37: [==========] Running 64 tests from 19 test cases. 37: [----------] Global test environment set-up. 37: [----------] 1 test from OutputSelectorDeathTest 37: [ RUN ] OutputSelectorDeathTest.RejectsBadSelection 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) 37: [----------] 1 test from OutputSelectorDeathTest (3 ms total) 37: 37: [----------] 5 tests from TrajectoryFrameWriterTest 37: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (3 ms) 37: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) 37: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) 37: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (5 ms) 37: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 37: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) 37: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total) 37: 37: [----------] 5 tests from OutputAdapterContainer 37: [ RUN ] OutputAdapterContainer.MakeEmpty 37: [ OK ] OutputAdapterContainer.MakeEmpty (0 ms) 37: [ RUN ] OutputAdapterContainer.AddAdapter 37: [ OK ] OutputAdapterContainer.AddAdapter (0 ms) 37: [ RUN ] OutputAdapterContainer.RejectBadAdapter 37: [ OK ] OutputAdapterContainer.RejectBadAdapter (0 ms) 37: [ RUN ] OutputAdapterContainer.RejectDuplicateAdapter 37: [ OK ] OutputAdapterContainer.RejectDuplicateAdapter (0 ms) 37: [ RUN ] OutputAdapterContainer.AcceptMultipleAdapters 37: [ OK ] OutputAdapterContainer.AcceptMultipleAdapters (0 ms) 37: [----------] 5 tests from OutputAdapterContainer (0 ms total) 37: 37: [----------] 5 tests from FlagTest 37: [ RUN ] FlagTest.CanSetSimpleFlag 37: [ OK ] FlagTest.CanSetSimpleFlag (0 ms) 37: [ RUN ] FlagTest.CanAddNewBox 37: [ OK ] FlagTest.CanAddNewBox (0 ms) 37: [ RUN ] FlagTest.SetsImplicitPrecisionChange 37: [ OK ] FlagTest.SetsImplicitPrecisionChange (0 ms) 37: [ RUN ] FlagTest.SetsImplicitStartTimeChange 37: [ OK ] FlagTest.SetsImplicitStartTimeChange (0 ms) 37: [ RUN ] FlagTest.SetsImplicitTimeStepChange 37: [ OK ] FlagTest.SetsImplicitTimeStepChange (0 ms) 37: [----------] 5 tests from FlagTest (0 ms total) 37: 37: [----------] 5 tests from SetAtomsTest 37: [ RUN ] SetAtomsTest.RemovesExistingAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.RemovesExistingAtoms (3 ms) 37: [ RUN ] SetAtomsTest.AddsNewAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) 37: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (2 ms) 37: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) 37: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (3 ms) 37: [----------] 5 tests from SetAtomsTest (12 ms total) 37: 37: [----------] 2 tests from SetBothTimeTest 37: [ RUN ] SetBothTimeTest.StartTimeZeroWorks 37: [ OK ] SetBothTimeTest.StartTimeZeroWorks (0 ms) 37: [ RUN ] SetBothTimeTest.SetStartTimeNonZeroWorks 37: [ OK ] SetBothTimeTest.SetStartTimeNonZeroWorks (0 ms) 37: [----------] 2 tests from SetBothTimeTest (0 ms total) 37: 37: [----------] 2 tests from SetStartTimeTest 37: [ RUN ] SetStartTimeTest.WorksWithNonZeroStart 37: [ OK ] SetStartTimeTest.WorksWithNonZeroStart (0 ms) 37: [ RUN ] SetStartTimeTest.WorksWithZeroStart 37: [ OK ] SetStartTimeTest.WorksWithZeroStart (0 ms) 37: [----------] 2 tests from SetStartTimeTest (0 ms total) 37: 37: [----------] 1 test from SetTimeStepTest 37: [ RUN ] SetTimeStepTest.SetTimeStepWorks 37: [ OK ] SetTimeStepTest.SetTimeStepWorks (0 ms) 37: [----------] 1 test from SetTimeStepTest (0 ms total) 37: 37: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (3 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (3 ms) 37: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (14 ms total) 37: 37: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 37: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) 37: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (2 ms) 37: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (3 ms) 37: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (7 ms total) 37: 37: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 37: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 37: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 (0 ms) 37: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 37: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 (0 ms) 37: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 37: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 (0 ms) 37: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles (0 ms total) 37: 37: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles 37: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (4 ms) 37: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (5 ms) 37: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (5 ms) 37: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (4 ms) 37: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (19 ms total) 37: 37: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 37: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (2 ms) 37: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (2 ms) 37: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (2 ms) 37: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (6 ms total) 37: 37: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 37: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 37: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 (0 ms) 37: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 37: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 (0 ms) 37: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 37: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 (1 ms) 37: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles (1 ms total) 37: 37: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles 37: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (2 ms) 37: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (2 ms) 37: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (4 ms total) 37: 37: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 37: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 37: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 (0 ms) 37: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 37: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 (0 ms) 37: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 37: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 (0 ms) 37: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 37: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (0 ms) 37: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (0 ms total) 37: 37: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles 37: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (2 ms) 37: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (3 ms) 37: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (5 ms total) 37: 37: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 37: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 37: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 (0 ms) 37: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 37: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 (0 ms) 37: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 37: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 (0 ms) 37: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 37: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 (0 ms) 37: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles (0 ms total) 37: 37: [----------] 4 tests from ModuleSupported/NoOptionalOutput 37: [ RUN ] ModuleSupported/NoOptionalOutput.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (2 ms) 37: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (2 ms) 37: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (2 ms) 37: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (2 ms) 37: [----------] 4 tests from ModuleSupported/NoOptionalOutput (9 ms total) 37: 37: [----------] Global test environment tear-down 37: [==========] 64 tests from 19 test cases ran. (92 ms total) 37: [ PASSED ] 64 tests. 37/52 Test #37: CoordinateIOTests ................... Passed 0.10 sec test 38 Start 38: TrajectoryAnalysisUnitTests 38: Test command: /<>/build/basic/bin/trajectoryanalysis-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/TrajectoryAnalysisUnitTests.xml" 38: Test timeout computed to be: 30 38: [==========] Running 80 tests from 16 test cases. 38: [----------] Global test environment set-up. 38: [----------] 5 tests from ClustsizeTest 38: [ RUN ] ClustsizeTest.NoMolDefaultCutoff 38: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 38: There is one group in the index 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 24 38: cmid: 2, cmax: 4, max_size: 6 38: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 38: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 38: [ RUN ] ClustsizeTest.NoMolShortCutoff 38: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 38: There is one group in the index 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 24 38: cmid: 1, cmax: 6, max_size: 6 38: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 38: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 38: [ RUN ] ClustsizeTest.MolDefaultCutoff 38: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 8 38: cmid: 2, cmax: 4, max_size: 2 38: 50%100%cmid: 2, cmax: 6, max_size: 2 38: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) 38: [ RUN ] ClustsizeTest.MolShortCutoff 38: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 8 38: cmid: 1, cmax: 6, max_size: 2 38: 50%100%cmid: 2, cmax: 6, max_size: 2 38: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 38: [ RUN ] ClustsizeTest.MolCSize 38: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 8 38: cmid: 2, cmax: 4, max_size: 2 38: 50%100%cmid: 2, cmax: 6, max_size: 2 38: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) 38: [----------] 5 tests from ClustsizeTest (6 ms total) 38: 38: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 38: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp 38: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 38: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 38: Reading frames from gro file 'Test system', 8 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) 38: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 38: Reading frames from gro file 'Test system', 8 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 38: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 38: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) 38: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) 38: 38: [----------] 11 tests from AngleModuleTest 38: [ RUN ] AngleModuleTest.ComputesSimpleAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 38: [ RUN ] AngleModuleTest.ComputesDihedrals 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 38: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) 38: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) 38: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) 38: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 38: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 38: Reading frames from gro file 'Test system for different angles', 33 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) 38: [ RUN ] AngleModuleTest.ComputesMultipleAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) 38: [ RUN ] AngleModuleTest.HandlesDynamicSelections 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 38: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) 38: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) 38: [----------] 11 tests from AngleModuleTest (19 ms total) 38: 38: [----------] 4 tests from ConvertTrjModuleTest 38: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 38: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) 38: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 38: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) 38: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) 38: 38: [----------] 3 tests from DistanceModuleTest 38: [ RUN ] DistanceModuleTest.ComputesDistances 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: atomname S1 S2: 38: Number of samples: 5 38: Average distance: 1.43246 nm 38: Standard deviation: 0.96700 nm 38: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 38: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: atomname S1 S2: 38: Number of samples: 5 38: Average distance: 1.43246 nm 38: Standard deviation: 0.96700 nm 38: resindex 1 to 4 and atomname CB merge resindex 2 to 5 and atomname CB: 38: Number of samples: 4 38: Average distance: 1.81066 nm 38: Standard deviation: 0.79289 nm 38: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 38: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: atomname S1 S2 and res_cog x < 2.8: 38: Number of samples: 3 38: Average distance: 1.72076 nm 38: Standard deviation: 1.24839 nm 38: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 38: [----------] 3 tests from DistanceModuleTest (7 ms total) 38: 38: [----------] 2 tests from ExtractClusterModuleTest 38: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms 38: trr version: GMX_trn_file (single precision) 38: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 38: Analyzed 26 frames, last time 0.050 38: There are 8 clusters containing 26 structures, highest framenr is 25 38: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) 38: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 38: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 38: Analyzed 26 frames, last time 0.050 38: There are 8 clusters containing 26 structures, highest framenr is 25 38: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) 38: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) 38: 38: [----------] 2 tests from FreeVolumeModuleTest 38: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for 40 particles. These were set to zero. 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: cutoff = 0.18 nm 38: probe_radius = 0 nm 38: seed = 13 38: ninsert = 1000 probes per nm^3 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David 38: van der Spoel and Luciano T. Costa 38: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 38: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 38: Environ. Sci. Technol. 47 (2013) pp. 7421-7429 38: -------- -------- --- Thank You --- -------- -------- 38: 38: Free volume 38.02 +/- 0.00 % 38: Total volume 68.92 +/- 0.00 nm^3 38: Number of molecules 340 total mass 63491.38 Dalton 38: Average molar mass: 186.74 Dalton 38: Density rho: 1529.71 +/- 0.00 nm^3 38: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 38: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 38: Fractional free volume 0.194 +/- 0.000 38: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (61 ms) 38: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: cutoff = 0.18 nm 38: probe_radius = 0 nm 38: seed = 17 38: ninsert = 1000 probes per nm^3 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David 38: van der Spoel and Luciano T. Costa 38: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 38: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 38: Environ. Sci. Technol. 47 (2013) pp. 7421-7429 38: -------- -------- --- Thank You --- -------- -------- 38: 38: Free volume 38.48 +/- 0.00 % 38: Total volume 68.92 +/- 0.00 nm^3 38: Number of molecules 340 total mass 63491.38 Dalton 38: Average molar mass: 186.74 Dalton 38: Density rho: 1529.71 +/- 0.00 nm^3 38: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 38: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 38: Fractional free volume 0.200 +/- 0.000 38: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (60 ms) 38: [----------] 2 tests from FreeVolumeModuleTest (121 ms total) 38: 38: [----------] 7 tests from PairDistanceModuleTest 38: [ RUN ] PairDistanceModuleTest.ComputesAllDistances 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (2 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 38: [----------] 7 tests from PairDistanceModuleTest (12 ms total) 38: 38: [----------] 5 tests from RdfModuleTest 38: [ RUN ] RdfModuleTest.BasicTest 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] RdfModuleTest.BasicTest (16 ms) 38: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 38: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (11 ms) 38: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (16 ms) 38: [ RUN ] RdfModuleTest.CalculatesSurf 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] RdfModuleTest.CalculatesSurf (10 ms) 38: [ RUN ] RdfModuleTest.CalculatesXY 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] RdfModuleTest.CalculatesXY (17 ms) 38: [----------] 5 tests from RdfModuleTest (70 ms total) 38: 38: [----------] 5 tests from SasaModuleTest 38: [ RUN ] SasaModuleTest.BasicTest 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.BasicTest (8 ms) 38: [ RUN ] SasaModuleTest.HandlesSelectedResidues 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.HandlesSelectedResidues (5 ms) 38: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (5 ms) 38: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (5 ms) 38: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (5 ms) 38: [----------] 5 tests from SasaModuleTest (29 ms total) 38: 38: [----------] 8 tests from SelectModuleTest 38: [ RUN ] SelectModuleTest.BasicTest 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.BasicTest (3 ms) 38: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (3 ms) 38: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 38: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (3 ms) 38: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) 38: [ RUN ] SelectModuleTest.NormalizesSizes 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.NormalizesSizes (2 ms) 38: [ RUN ] SelectModuleTest.WritesResidueNumbers 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 38: [ RUN ] SelectModuleTest.WritesResidueIndices 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) 38: [----------] 8 tests from SelectModuleTest (18 ms total) 38: 38: [----------] 10 tests from SurfaceAreaTest 38: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 38: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 38: [ RUN ] SurfaceAreaTest.ComputesTwoPoints 38: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 38: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 38: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) 38: [ RUN ] SurfaceAreaTest.SurfacePoints12 38: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 38: [ RUN ] SurfaceAreaTest.SurfacePoints32 38: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 38: [ RUN ] SurfaceAreaTest.SurfacePoints42 38: [ OK ] SurfaceAreaTest.SurfacePoints42 (1 ms) 38: [ RUN ] SurfaceAreaTest.SurfacePoints122 38: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 38: [ RUN ] SurfaceAreaTest.Computes100Points 38: [ OK ] SurfaceAreaTest.Computes100Points (1 ms) 38: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 38: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 38: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 38: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) 38: [----------] 10 tests from SurfaceAreaTest (6 ms total) 38: 38: [----------] 4 tests from TopologyInformation 38: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile 38: [ OK ] TopologyInformation.CantWorkWithoutReadingAFile (0 ms) 38: [ RUN ] TopologyInformation.WorksWithGroFile 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TopologyInformation.WorksWithGroFile (3 ms) 38: [ RUN ] TopologyInformation.WorksWithPdbFile 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TopologyInformation.WorksWithPdbFile (2 ms) 38: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 38: 38: NOTE 1 [file /<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 38: For a correct single-point energy evaluation with nsteps = 0, use 38: continuation = yes to avoid constraining the input coordinates. 38: 38: Setting the LD random seed to -1513970771 38: Generated 330891 of the 330891 non-bonded parameter combinations 38: Generating 1-4 interactions: fudge = 0.5 38: Generated 330891 of the 330891 1-4 parameter combinations 38: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 38: 38: NOTE 2 [file lysozyme.top, line 1465]: 38: System has non-zero total charge: 2.000000 38: Total charge should normally be an integer. See 38: http://www.gromacs.org/Documentation/Floating_Point_Arithmetic 38: for discussion on how close it should be to an integer. 38: 38: 38: 38: Number of degrees of freedom in T-Coupling group rest is 465.00 38: 38: NOTE 3 [file /<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 38: NVE simulation with an initial temperature of zero: will use a Verlet 38: buffer of 10%. Check your energy drift! 38: 38: 38: NOTE 4 [file /<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 38: You are using a plain Coulomb cut-off, which might produce artifacts. 38: You might want to consider using PME electrostatics. 38: 38: 38: 38: There were 4 notes 38: Reading file /<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 38: Reading file /<>/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 38: Analysing residue names: 38: There are: 10 Protein residues 38: Analysing Protein... 38: This run will generate roughly 0 Mb of data 38: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (316 ms) 38: [----------] 4 tests from TopologyInformation (321 ms total) 38: 38: [----------] 4 tests from TrajectoryModuleTest 38: [ RUN ] TrajectoryModuleTest.BasicTest 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryModuleTest.BasicTest (3 ms) 38: [ RUN ] TrajectoryModuleTest.PlotsXOnly 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 38: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 38: [ RUN ] TrajectoryModuleTest.HandlesNoForces 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) 38: [----------] 4 tests from TrajectoryModuleTest (8 ms total) 38: 38: [----------] 5 tests from UnionFinderTest 38: [ RUN ] UnionFinderTest.WorksEmpty 38: [ OK ] UnionFinderTest.WorksEmpty (0 ms) 38: [ RUN ] UnionFinderTest.BasicMerges 38: [ OK ] UnionFinderTest.BasicMerges (0 ms) 38: [ RUN ] UnionFinderTest.LargerMerges 38: [ OK ] UnionFinderTest.LargerMerges (0 ms) 38: [ RUN ] UnionFinderTest.LongRightMerge 38: [ OK ] UnionFinderTest.LongRightMerge (0 ms) 38: [ RUN ] UnionFinderTest.LongLeftMerge 38: [ OK ] UnionFinderTest.LongLeftMerge (0 ms) 38: [----------] 5 tests from UnionFinderTest (0 ms total) 38: 38: [----------] 1 test from MappedUnionFinderTest 38: [ RUN ] MappedUnionFinderTest.BasicMerges 38: [ OK ] MappedUnionFinderTest.BasicMerges (0 ms) 38: [----------] 1 test from MappedUnionFinderTest (0 ms total) 38: 38: [----------] Global test environment tear-down 38: [==========] 80 tests from 16 test cases ran. (635 ms total) 38: [ PASSED ] 80 tests. 38/52 Test #38: TrajectoryAnalysisUnitTests ......... Passed 0.64 sec test 39 Start 39: EnergyAnalysisUnitTests 39: Test command: /<>/build/basic/bin/energyanalysis-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/EnergyAnalysisUnitTests.xml" 39: Test timeout computed to be: 30 39: [==========] Running 7 tests from 4 test cases. 39: [----------] Global test environment set-up. 39: [----------] 1 test from DhdlTest 39: [ RUN ] DhdlTest.ExtractDhdl 39: Opened /<>/src/gromacs/energyanalysis/tests/dhdl.edr as double precision energy file 39: Reading file /<>/src/gromacs/energyanalysis/tests/dhdl.tpr, VERSION 2016-dev-20160810-e3ded7f (double precision) 39: Note: file tpx version 110, software tpx version 119 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Reading energy frame 6 time 0.060 Reading energy frame 7 time 0.070 Reading energy frame 8 time 0.080 Reading energy frame 9 time 0.090 Reading energy frame 10 time 0.100 Reading energy frame 11 time 0.110 Reading energy frame 12 time 0.120 Reading energy frame 13 time 0.130 Reading energy frame 14 time 0.140 Reading energy frame 15 time 0.150 Reading energy frame 16 time 0.160 Reading energy frame 17 time 0.170 Reading energy frame 18 time 0.180 Reading energy frame 19 time 0.190 Reading energy frame 20 time 0.200 Reading energy frame 30 time 0.300 Reading energy frame 40 time 0.400 Reading energy frame 50 time 0.500 Reading energy frame 60 time 0.600 Reading energy frame 70 time 0.700 Reading energy frame 80 time 0.800 Reading energy frame 90 time 0.900 Reading energy frame 100 time 1.000 Last energy frame read 100 time 1.000 39: 39: 39: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /<>/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg 39: [ OK ] DhdlTest.ExtractDhdl (5 ms) 39: [----------] 1 test from DhdlTest (6 ms total) 39: 39: [----------] 1 test from OriresTest 39: [ RUN ] OriresTest.ExtractOrires 39: Opened /<>/src/gromacs/energyanalysis/tests/orires.edr as single precision energy file 39: Reading file /<>/src/gromacs/energyanalysis/tests/orires.tpr, VERSION 2017-dev-20170725-fea8651 (single precision) 39: Note: file tpx version 111, software tpx version 119 39: Found 7 orientation restraints with 1 experimentsSelect the orientation restraint labels you want (-1 is all) 39: End your selection with 0 39: Selecting all 7 orientation restraints 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 39: [ OK ] OriresTest.ExtractOrires (5 ms) 39: [----------] 1 test from OriresTest (6 ms total) 39: 39: [----------] 3 tests from EnergyTest 39: [ RUN ] EnergyTest.ExtractEnergy 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: 39: Select the terms you want from the following list by 39: selecting either (part of) the name or the number or a combination. 39: End your selection with an empty line or a zero. 39: ------------------------------------------------------------------- 39: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 39: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 39: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 39: 13 Box-Z 14 Volume 15 Density 16 pV 39: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 39: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 39: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 39: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 39: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 39: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 39: 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 39: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 39: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 39: [ OK ] EnergyTest.ExtractEnergy (2 ms) 39: [ RUN ] EnergyTest.ExtractEnergyByNumber 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: 39: Select the terms you want from the following list by 39: selecting either (part of) the name or the number or a combination. 39: End your selection with an empty line or a zero. 39: ------------------------------------------------------------------- 39: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 39: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 39: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 39: 13 Box-Z 14 Volume 15 Density 16 pV 39: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 39: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 39: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 39: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 39: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 39: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 39: 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 39: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 39: Pres. DC -268.49 3 8.52175 13.2804 (bar) 39: [ OK ] EnergyTest.ExtractEnergyByNumber (3 ms) 39: [ RUN ] EnergyTest.ExtractEnergyMixed 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: 39: Select the terms you want from the following list by 39: selecting either (part of) the name or the number or a combination. 39: End your selection with an empty line or a zero. 39: ------------------------------------------------------------------- 39: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 39: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 39: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 39: 13 Box-Z 14 Volume 15 Density 16 pV 39: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 39: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 39: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 39: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 39: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 39: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 39: 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 4 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 39: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 39: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 39: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 39: [ OK ] EnergyTest.ExtractEnergyMixed (3 ms) 39: [----------] 3 tests from EnergyTest (9 ms total) 39: 39: [----------] 2 tests from ViscosityTest 39: [ RUN ] ViscosityTest.EinsteinViscosity 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Pres-XX 20.2092 65 717.193 185.978 (bar) 39: Pres-XY -47.7351 39 372.522 207.456 (bar) 39: Pres-XZ 11.477 31 379.79 6.80818 (bar) 39: Pres-YX -47.7106 39 372.525 207.5 (bar) 39: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 39: Pres-YZ -41.3534 45 401.216 114.663 (bar) 39: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 39: Pres-ZY -41.3119 45 401.196 114.743 (bar) 39: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 39: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 39: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 39: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 39: [ OK ] ViscosityTest.EinsteinViscosity (49 ms) 39: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Pres-XX 20.2092 65 717.193 185.978 (bar) 39: Pres-XY -47.7351 39 372.522 207.456 (bar) 39: Pres-XZ 11.477 31 379.79 6.80818 (bar) 39: Pres-YX -47.7106 39 372.525 207.5 (bar) 39: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 39: Pres-YZ -41.3534 45 401.216 114.663 (bar) 39: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 39: Pres-ZY -41.3119 45 401.196 114.743 (bar) 39: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 39: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 39: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 39: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 39: [ OK ] ViscosityTest.EinsteinViscosityIntegral (26 ms) 39: [----------] 2 tests from ViscosityTest (75 ms total) 39: 39: [----------] Global test environment tear-down 39: [==========] 7 tests from 4 test cases ran. (96 ms total) 39: [ PASSED ] 7 tests. 39/52 Test #39: EnergyAnalysisUnitTests ............. Passed 0.10 sec test 40 Start 40: ToolUnitTests 40: Test command: /<>/build/basic/bin/tool-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/ToolUnitTests.xml" 40: Test timeout computed to be: 30 40: [==========] Running 18 tests from 4 test cases. 40: [----------] Global test environment set-up. 40: [----------] 2 tests from DumpTest 40: 40: NOTE 1 [file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 40: For a correct single-point energy evaluation with nsteps = 0, use 40: continuation = yes to avoid constraining the input coordinates. 40: 40: Setting the LD random seed to -1969738576 40: Generated 330891 of the 330891 non-bonded parameter combinations 40: Generating 1-4 interactions: fudge = 0.5 40: Generated 330891 of the 330891 1-4 parameter combinations 40: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 40: 40: NOTE 2 [file lysozyme.top, line 1465]: 40: System has non-zero total charge: 2.000000 40: Total charge should normally be an integer. See 40: http://www.gromacs.org/Documentation/Floating_Point_Arithmetic 40: for discussion on how close it should be to an integer. 40: 40: 40: 40: Number of degrees of freedom in T-Coupling group rest is 465.00 40: 40: NOTE 3 [file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 40: NVE simulation with an initial temperature of zero: will use a Verlet 40: buffer of 10%. Check your energy drift! 40: 40: 40: NOTE 4 [file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 40: You are using a plain Coulomb cut-off, which might produce artifacts. 40: You might want to consider using PME electrostatics. 40: 40: 40: 40: There were 4 notes 40: Analysing residue names: 40: There are: 10 Protein residues 40: Analysing Protein... 40: This run will generate roughly 0 Mb of data 40: [ RUN ] DumpTest.WorksWithTpr 40: Reading file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 40: Reading file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 40: /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr: 40: inputrec: 40: integrator = md 40: tinit = 0 40: dt = 0.001 40: nsteps = 0 40: init-step = 0 40: simulation-part = 1 40: comm-mode = Linear 40: nstcomm = 100 40: bd-fric = 0 40: ld-seed = -1969738576 40: emtol = 10 40: emstep = 0.01 40: niter = 20 40: fcstep = 0 40: nstcgsteep = 1000 40: nbfgscorr = 10 40: rtpi = 0.05 40: nstxout = 0 40: nstvout = 0 40: nstfout = 0 40: nstlog = 1000 40: nstcalcenergy = 100 40: nstenergy = 1000 40: nstxout-compressed = 0 40: compressed-x-precision = 1000 40: cutoff-scheme = Verlet 40: nstlist = 10 40: pbc = xyz 40: periodic-molecules = false 40: verlet-buffer-tolerance = -1 40: rlist = 1.1 40: coulombtype = Cut-off 40: coulomb-modifier = Potential-shift 40: rcoulomb-switch = 0 40: rcoulomb = 1 40: epsilon-r = 1 40: epsilon-rf = inf 40: vdw-type = Cut-off 40: vdw-modifier = Potential-shift 40: rvdw-switch = 0 40: rvdw = 1 40: DispCorr = No 40: table-extension = 1 40: fourierspacing = 0.12 40: fourier-nx = 0 40: fourier-ny = 0 40: fourier-nz = 0 40: pme-order = 4 40: ewald-rtol = 1e-05 40: ewald-rtol-lj = 0.001 40: lj-pme-comb-rule = Geometric 40: ewald-geometry = 0 40: epsilon-surface = 0 40: tcoupl = No 40: nsttcouple = -1 40: nh-chain-length = 0 40: print-nose-hoover-chain-variables = false 40: pcoupl = No 40: pcoupltype = Isotropic 40: nstpcouple = -1 40: tau-p = 1 40: compressibility (3x3): 40: compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: ref-p (3x3): 40: ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: refcoord-scaling = No 40: posres-com (3): 40: posres-com[0]= 0.00000e+00 40: posres-com[1]= 0.00000e+00 40: posres-com[2]= 0.00000e+00 40: posres-comB (3): 40: posres-comB[0]= 0.00000e+00 40: posres-comB[1]= 0.00000e+00 40: posres-comB[2]= 0.00000e+00 40: QMMM = false 40: QMconstraints = 0 40: QMMMscheme = 0 40: MMChargeScaleFactor = 1 40: qm-opts: 40: ngQM = 0 40: constraint-algorithm = Lincs 40: continuation = false 40: Shake-SOR = false 40: shake-tol = 0.0001 40: lincs-order = 4 40: lincs-iter = 1 40: lincs-warnangle = 30 40: nwall = 0 40: wall-type = 9-3 40: wall-r-linpot = -1 40: wall-atomtype[0] = -1 40: wall-atomtype[1] = -1 40: wall-density[0] = 0 40: wall-density[1] = 0 40: wall-ewald-zfac = 3 40: pull = false 40: awh = false 40: rotation = false 40: interactiveMD = false 40: disre = No 40: disre-weighting = Conservative 40: disre-mixed = false 40: dr-fc = 1000 40: dr-tau = 0 40: nstdisreout = 100 40: orire-fc = 0 40: orire-tau = 0 40: nstorireout = 100 40: free-energy = no 40: cos-acceleration = 0 40: deform (3x3): 40: deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: simulated-tempering = false 40: swapcoords = no 40: userint1 = 0 40: userint2 = 0 40: userint3 = 0 40: userint4 = 0 40: userreal1 = 0 40: userreal2 = 0 40: userreal3 = 0 40: userreal4 = 0 40: applied-forces: 40: electric-field: 40: x: 40: E0 = 0 40: omega = 0 40: t0 = 0 40: sigma = 0 40: y: 40: E0 = 0 40: omega = 0 40: t0 = 0 40: sigma = 0 40: z: 40: E0 = 0 40: omega = 0 40: t0 = 0 40: sigma = 0 40: density-guided-simulation: 40: active = false 40: group = protein 40: similarity-measure = inner-product 40: atom-spreading-weight = unity 40: force-constant = 1e+09 40: gaussian-transform-spreading-width = 0.2 40: gaussian-transform-spreading-range-in-multiples-of-width = 4 40: reference-density-filename = reference.mrc 40: nst = 1 40: normalize-densities = true 40: adaptive-force-scaling = false 40: adaptive-force-scaling-time-constant = 4 40: grpopts: 40: nrdf: 465 40: ref-t: 0 40: tau-t: 0 40: annealing: No 40: annealing-npoints: 0 40: acc: 0 0 0 40: nfreeze: N N N 40: energygrp-flags[ 0]: 0 40: header: 40: bIr = present 40: bBox = present 40: bTop = present 40: bX = present 40: bV = present 40: bF = not present 40: natoms = 156 40: lambda = 0.000000e+00 40: buffer size = 59422 40: topology: 40: name="First 10 residues from 1AKI" 40: #atoms = 156 40: #molblock = 1 40: molblock (0): 40: moltype = 0 "Protein_chain_B" 40: #molecules = 1 40: #posres_xA = 0 40: #posres_xB = 0 40: bIntermolecularInteractions = false 40: ffparams: 40: atnr=10 40: ntypes=212 40: functype[0]=LJ_SR, c6= 3.35274590e-03, c12= 3.95094276e-06 40: functype[1]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[2]=LJ_SR, c6= 2.60916958e-03, c12= 3.84022405e-06 40: functype[3]=LJ_SR, c6= 6.41072227e-04, c12= 3.43856414e-07 40: functype[4]=LJ_SR, c6= 4.04775795e-03, c12= 7.32754188e-06 40: functype[5]=LJ_SR, c6= 2.81521026e-03, c12= 2.50631660e-06 40: functype[6]=LJ_SR, c6= 2.80388421e-03, c12= 4.30620821e-06 40: functype[7]=LJ_SR, c6= 5.81477652e-04, c12= 2.82897616e-07 40: functype[8]=LJ_SR, c6= 6.03335386e-04, c12= 2.35915493e-07 40: functype[9]=LJ_SR, c6= 7.20490469e-03, c12= 1.15394714e-05 40: functype[10]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[11]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[12]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[13]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[14]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[15]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[16]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[17]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[18]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[19]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[20]=LJ_SR, c6= 2.60916958e-03, c12= 3.84022405e-06 40: functype[21]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[22]=LJ_SR, c6= 2.03050394e-03, c12= 3.73260514e-06 40: functype[23]=LJ_SR, c6= 4.98894195e-04, c12= 3.34220175e-07 40: functype[24]=LJ_SR, c6= 3.15004122e-03, c12= 7.12220026e-06 40: functype[25]=LJ_SR, c6= 2.19085021e-03, c12= 2.43608270e-06 40: functype[26]=LJ_SR, c6= 2.18203571e-03, c12= 4.18553600e-06 40: functype[27]=LJ_SR, c6= 4.52516542e-04, c12= 2.74969580e-07 40: functype[28]=LJ_SR, c6= 4.69526683e-04, c12= 2.29304163e-07 40: functype[29]=LJ_SR, c6= 5.60698984e-03, c12= 1.12160897e-05 40: functype[30]=LJ_SR, c6= 6.41072227e-04, c12= 3.43856414e-07 40: functype[31]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[32]=LJ_SR, c6= 4.98894195e-04, c12= 3.34220175e-07 40: functype[33]=LJ_SR, c6= 1.22578131e-04, c12= 2.99263014e-08 40: functype[34]=LJ_SR, c6= 7.73964217e-04, c12= 6.37726998e-07 40: functype[35]=LJ_SR, c6= 5.38290828e-04, c12= 2.18128321e-07 40: functype[36]=LJ_SR, c6= 5.36125386e-04, c12= 3.74775709e-07 40: functype[37]=LJ_SR, c6= 1.11183173e-04, c12= 2.46209719e-08 40: functype[38]=LJ_SR, c6= 1.15362534e-04, c12= 2.05320472e-08 40: functype[39]=LJ_SR, c6= 1.37763575e-03, c12= 1.00429668e-06 40: functype[40]=LJ_SR, c6= 4.04775795e-03, c12= 7.32754188e-06 40: functype[41]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[42]=LJ_SR, c6= 3.15004122e-03, 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functype[89]=LJ_SR, c6= 1.29654107e-03, c12= 6.89035176e-07 40: functype[90]=LJ_SR, c6= 7.20490469e-03, c12= 1.15394714e-05 40: functype[91]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[92]=LJ_SR, c6= 5.60698984e-03, c12= 1.12160897e-05 40: functype[93]=LJ_SR, c6= 1.37763575e-03, c12= 1.00429668e-06 40: functype[94]=LJ_SR, c6= 8.69845692e-03, c12= 2.14014708e-05 40: functype[95]=LJ_SR, c6= 6.04976481e-03, c12= 7.32016997e-06 40: functype[96]=LJ_SR, c6= 6.02542516e-03, c12= 1.25770912e-05 40: functype[97]=LJ_SR, c6= 1.24956947e-03, c12= 8.26254961e-07 40: functype[98]=LJ_SR, c6= 1.29654107e-03, c12= 6.89035176e-07 40: functype[99]=LJ_SR, c6= 1.54830217e-02, c12= 3.37031743e-05 40: functype[100]=BONDS, b0A= 1.01000e-01, cbA= 3.63171e+05, b0B= 1.01000e-01, cbB= 3.63171e+05 40: functype[101]=BONDS, b0A= 1.47100e-01, cbA= 3.07106e+05, b0B= 1.47100e-01, cbB= 3.07106e+05 40: functype[102]=BONDS, b0A= 1.09000e-01, cbA= 2.84512e+05, b0B= 1.09000e-01, cbB= 2.84512e+05 40: functype[103]=BONDS, b0A= 1.52900e-01, cbA= 2.24262e+05, b0B= 1.52900e-01, cbB= 2.24262e+05 40: functype[104]=BONDS, b0A= 1.52200e-01, cbA= 2.65266e+05, b0B= 1.52200e-01, cbB= 2.65266e+05 40: functype[105]=BONDS, b0A= 1.22900e-01, cbA= 4.76976e+05, b0B= 1.22900e-01, cbB= 4.76976e+05 40: functype[106]=BONDS, b0A= 1.33500e-01, cbA= 4.10032e+05, b0B= 1.33500e-01, cbB= 4.10032e+05 40: functype[107]=BONDS, b0A= 1.44900e-01, cbA= 2.82002e+05, b0B= 1.44900e-01, cbB= 2.82002e+05 40: functype[108]=BONDS, b0A= 1.51000e-01, cbA= 2.65266e+05, b0B= 1.51000e-01, cbB= 2.65266e+05 40: functype[109]=BONDS, b0A= 1.40000e-01, cbA= 3.92459e+05, b0B= 1.40000e-01, cbB= 3.92459e+05 40: functype[110]=BONDS, b0A= 1.08000e-01, cbA= 3.07106e+05, b0B= 1.08000e-01, cbB= 3.07106e+05 40: functype[111]=BONDS, b0A= 1.46300e-01, cbA= 2.82002e+05, b0B= 1.46300e-01, cbB= 2.82002e+05 40: functype[112]=BONDS, b0A= 1.34000e-01, cbA= 4.02501e+05, b0B= 1.34000e-01, cbB= 4.02501e+05 40: functype[113]=BONDS, b0A= 1.81000e-01, 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1.16600e+02, ctB= 5.85760e+02 40: functype[124]=ANGLES, thA= 1.22900e+02, ctA= 6.69440e+02, thB= 1.22900e+02, ctB= 6.69440e+02 40: functype[125]=ANGLES, thA= 1.19800e+02, ctA= 2.92880e+02, thB= 1.19800e+02, ctB= 2.92880e+02 40: functype[126]=ANGLES, thA= 1.21900e+02, ctA= 4.18400e+02, thB= 1.21900e+02, ctB= 4.18400e+02 40: functype[127]=ANGLES, thA= 1.18400e+02, ctA= 3.17984e+02, thB= 1.18400e+02, ctB= 3.17984e+02 40: functype[128]=ANGLES, thA= 1.09700e+02, ctA= 6.69440e+02, thB= 1.09700e+02, ctB= 6.69440e+02 40: functype[129]=ANGLES, thA= 1.10100e+02, ctA= 5.27184e+02, thB= 1.10100e+02, ctB= 5.27184e+02 40: functype[130]=ANGLES, thA= 1.14000e+02, ctA= 5.27184e+02, thB= 1.14000e+02, ctB= 5.27184e+02 40: functype[131]=ANGLES, thA= 1.20000e+02, ctA= 5.85760e+02, thB= 1.20000e+02, ctB= 5.85760e+02 40: functype[132]=ANGLES, thA= 1.20000e+02, ctA= 5.27184e+02, thB= 1.20000e+02, ctB= 5.27184e+02 40: functype[133]=ANGLES, thA= 1.20000e+02, ctA= 2.92880e+02, thB= 1.20000e+02, ctB= 2.92880e+02 40: functype[134]=ANGLES, thA= 1.18400e+02, ctA= 2.92880e+02, thB= 1.18400e+02, ctB= 2.92880e+02 40: functype[135]=ANGLES, thA= 1.23200e+02, ctA= 4.18400e+02, thB= 1.23200e+02, ctB= 4.18400e+02 40: functype[136]=ANGLES, thA= 1.08600e+02, ctA= 4.18400e+02, thB= 1.08600e+02, ctB= 4.18400e+02 40: functype[137]=ANGLES, thA= 9.60000e+01, ctA= 3.68192e+02, thB= 9.60000e+01, ctB= 3.68192e+02 40: functype[138]=ANGLES, thA= 1.17000e+02, ctA= 5.85760e+02, thB= 1.17000e+02, ctB= 5.85760e+02 40: functype[139]=ANGLES, thA= 1.26000e+02, ctA= 6.69440e+02, thB= 1.26000e+02, ctB= 6.69440e+02 40: functype[140]=PDIHS, phiA= 1.80000000e+02, cpA= 4.39319992e+01, phiB= 1.80000000e+02, cpB= 4.39319992e+01, mult=2 40: functype[141]=PDIHS, phiA= 1.80000000e+02, cpA= 4.18400002e+00, phiB= 1.80000000e+02, cpB= 4.18400002e+00, mult=2 40: functype[142]=PDIHS, phiA= 1.80000000e+02, cpA= 4.60239983e+00, phiB= 1.80000000e+02, cpB= 4.60239983e+00, mult=2 40: functype[143]=RBDIHS, rbcA[0]= 5.46010017e-01, rbcA[1]= 1.63803005e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.18405008e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 5.46010017e-01, rbcB[1]= 1.63803005e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.18405008e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[144]=RBDIHS, rbcA[0]= 7.25920022e-01, rbcA[1]= 2.17776990e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.90370011e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 7.25920022e-01, rbcB[1]= 2.17776990e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.90370011e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[145]=RBDIHS, rbcA[0]= 1.27611995e+00, rbcA[1]= 1.16734004e+00, rbcA[2]= 8.95380020e-01, rbcA[3]=-3.33884001e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.27611995e+00, rbcB[1]= 1.16734004e+00, rbcB[2]= 8.95380020e-01, rbcB[3]=-3.33884001e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[146]=RBDIHS, rbcA[0]=-6.91824007e+00, rbcA[1]= 4.67562008e+00, rbcA[2]= 2.24261999e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-6.91824007e+00, rbcB[1]= 4.67562008e+00, rbcB[2]= 2.24261999e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[147]=RBDIHS, rbcA[0]= 9.70690012e-01, rbcA[1]= 2.91206002e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.88275003e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 9.70690012e-01, rbcB[1]= 2.91206002e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.88275003e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[148]=RBDIHS, rbcA[0]= 6.27600014e-01, rbcA[1]= 1.88279998e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.51040006e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 6.27600014e-01, rbcB[1]= 1.88279998e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.51040006e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[149]=RBDIHS, rbcA[0]=-1.58989996e-01, rbcA[1]=-4.76980001e-01, rbcA[2]= 0.00000000e+00, rbcA[3]= 6.35959983e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.58989996e-01, rbcB[1]=-4.76980001e-01, rbcB[2]= 0.00000000e+00, rbcB[3]= 6.35959983e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[150]=RBDIHS, rbcA[0]= 1.03637600e+01, rbcA[1]=-6.60654020e+00, rbcA[2]=-1.04934702e+01, rbcA[3]= 6.73623991e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.03637600e+01, rbcB[1]=-6.60654020e+00, rbcB[2]=-1.04934702e+01, rbcB[3]= 6.73623991e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[151]=RBDIHS, rbcA[0]= 5.00825024e+00, rbcA[1]=-1.69869995e+00, rbcA[2]=-3.72379988e-01, rbcA[3]=-2.93716002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 5.00825024e+00, rbcB[1]=-1.69869995e+00, rbcB[2]=-3.72379988e-01, rbcB[3]=-2.93716002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[152]=RBDIHS, rbcA[0]= 2.92880011e+00, rbcA[1]=-1.46440005e+00, rbcA[2]= 2.09199995e-01, rbcA[3]=-1.67359996e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 2.92880011e+00, rbcB[1]=-1.46440005e+00, rbcB[2]= 2.09199995e-01, rbcB[3]=-1.67359996e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[153]=RBDIHS, rbcA[0]= 5.77183008e+00, rbcA[1]=-2.67147994e+00, rbcA[2]= 9.58140016e-01, rbcA[3]=-4.05847979e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 5.77183008e+00, rbcB[1]=-2.67147994e+00, rbcB[2]= 9.58140016e-01, rbcB[3]=-4.05847979e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[154]=RBDIHS, rbcA[0]= 8.03330004e-01, rbcA[1]= 2.40999007e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.21331000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 8.03330004e-01, rbcB[1]= 2.40999007e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.21331000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[155]=RBDIHS, rbcA[0]= 2.05016003e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.05016003e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 2.05016003e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.05016003e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[156]=RBDIHS, rbcA[0]= 3.02879791e+01, rbcA[1]=-4.81160021e+00, rbcA[2]=-2.54763794e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.02879791e+01, rbcB[1]=-4.81160021e+00, rbcB[2]=-2.54763794e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[157]=RBDIHS, rbcA[0]= 2.54763794e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.54763794e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 2.54763794e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.54763794e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[158]=RBDIHS, rbcA[0]= 1.57025499e+01, rbcA[1]= 3.17565594e+01, rbcA[2]=-3.66935992e+00, rbcA[3]=-4.37897491e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.57025499e+01, rbcB[1]= 3.17565594e+01, rbcB[2]=-3.66935992e+00, rbcB[3]=-4.37897491e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[159]=RBDIHS, rbcA[0]=-1.03574896e+01, rbcA[1]=-2.95871601e+01, rbcA[2]=-1.16734004e+00, rbcA[3]= 4.11119919e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.03574896e+01, rbcB[1]=-2.95871601e+01, rbcB[2]=-1.16734004e+00, rbcB[3]= 4.11119919e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[160]=RBDIHS, rbcA[0]= 4.50198984e+00, rbcA[1]= 7.82410026e-01, rbcA[2]=-1.60247004e+00, rbcA[3]=-3.68192005e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 4.50198984e+00, rbcB[1]= 7.82410026e-01, rbcB[2]=-1.60247004e+00, rbcB[3]=-3.68192005e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[161]=RBDIHS, rbcA[0]= 4.22589988e-01, rbcA[1]= 2.70705009e+00, rbcA[2]=-3.12964010e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 4.22589988e-01, rbcB[1]= 2.70705009e+00, rbcB[2]=-3.12964010e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[162]=RBDIHS, rbcA[0]=-7.65670002e-01, rbcA[1]= 2.70705009e+00, rbcA[2]= 4.02501011e+00, rbcA[3]=-5.96639013e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-7.65670002e-01, rbcB[1]= 2.70705009e+00, rbcB[2]= 4.02501011e+00, rbcB[3]=-5.96639013e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[163]=RBDIHS, rbcA[0]= 9.66499984e-01, rbcA[1]= 2.89950991e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.86600995e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 9.66499984e-01, rbcB[1]= 2.89950991e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.86600995e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[164]=RBDIHS, rbcA[0]=-4.23421001e+00, rbcA[1]= 7.22159004e+00, rbcA[2]= 1.90789998e+00, rbcA[3]=-4.89527988e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-4.23421001e+00, rbcB[1]= 7.22159004e+00, rbcB[2]= 1.90789998e+00, rbcB[3]=-4.89527988e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[165]=RBDIHS, rbcA[0]= 3.03339996e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.03339996e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.03339996e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.03339996e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[166]=RBDIHS, rbcA[0]= 1.02319698e+01, rbcA[1]= 3.52082992e+00, rbcA[2]=-3.97899008e+00, rbcA[3]=-9.77381992e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.02319698e+01, rbcB[1]= 3.52082992e+00, rbcB[2]=-3.97899008e+00, rbcB[3]=-9.77381992e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[167]=RBDIHS, rbcA[0]= 5.49777985e+00, rbcA[1]= 1.41838002e+00, rbcA[2]=-6.91615009e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 5.49777985e+00, rbcB[1]= 1.41838002e+00, rbcB[2]=-6.91615009e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[168]=RBDIHS, rbcA[0]=-1.21755004e+00, rbcA[1]=-3.65264010e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 4.87018013e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.21755004e+00, rbcB[1]=-3.65264010e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 4.87018013e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[169]=RBDIHS, rbcA[0]=-1.26775002e+00, rbcA[1]= 3.02084994e+00, rbcA[2]= 1.74473000e+00, rbcA[3]=-3.49781990e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.26775002e+00, rbcB[1]= 3.02084994e+00, rbcB[2]= 1.74473000e+00, rbcB[3]=-3.49781990e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[170]=RBDIHS, rbcA[0]= 3.80117011e+00, rbcA[1]=-6.95172024e+00, rbcA[2]=-1.01671004e+00, rbcA[3]= 4.16726017e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.80117011e+00, rbcB[1]=-6.95172024e+00, rbcB[2]=-1.01671004e+00, rbcB[3]= 4.16726017e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[171]=RBDIHS, rbcA[0]= 3.70279998e-01, rbcA[1]= 1.11085999e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-1.48114002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.70279998e-01, rbcB[1]= 1.11085999e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-1.48114002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[172]=RBDIHS, rbcA[0]= 3.32042198e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.32042198e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.32042198e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.32042198e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[173]=RBDIHS, rbcA[0]= 1.63176003e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-1.63176003e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.63176003e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-1.63176003e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[174]=RBDIHS, rbcA[0]= 3.40787005e+00, rbcA[1]=-2.80537009e+00, rbcA[2]=-3.59820008e-01, rbcA[3]=-2.42670000e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.40787005e+00, rbcB[1]=-2.80537009e+00, rbcB[2]=-3.59820008e-01, rbcB[3]=-2.42670000e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[175]=RBDIHS, rbcA[0]=-1.62590199e+01, rbcA[1]= 9.08765030e+00, rbcA[2]= 7.17138004e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.62590199e+01, rbcB[1]= 9.08765030e+00, rbcB[2]= 7.17138004e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[176]=RBDIHS, rbcA[0]= 9.45590019e-01, rbcA[1]= 2.83675003e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.78234005e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 9.45590019e-01, rbcB[1]= 2.83675003e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.78234005e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[177]=RBDIHS, rbcA[0]=-1.50624001e+00, rbcA[1]= 5.37225008e+00, rbcA[2]= 1.17989004e+00, rbcA[3]=-5.04589987e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.50624001e+00, rbcB[1]= 5.37225008e+00, rbcB[2]= 1.17989004e+00, rbcB[3]=-5.04589987e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[178]=RBDIHS, rbcA[0]= 1.00416005e+00, rbcA[1]= 3.01248002e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-4.01664019e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.00416005e+00, rbcB[1]= 3.01248002e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-4.01664019e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[179]=RBDIHS, rbcA[0]= 8.79267979e+00, rbcA[1]=-1.18344402e+01, rbcA[2]= 1.07528996e+00, rbcA[3]= 1.96648002e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 8.79267979e+00, rbcB[1]=-1.18344402e+01, rbcB[2]= 1.07528996e+00, rbcB[3]= 1.96648002e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[180]=RBDIHS, rbcA[0]=-5.77392006e+00, rbcA[1]= 3.38485003e+00, rbcA[2]= 2.38906002e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-5.77392006e+00, rbcB[1]= 3.38485003e+00, rbcB[2]= 2.38906002e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[181]=RBDIHS, rbcA[0]=-9.08345985e+00, rbcA[1]= 9.75708961e+00, rbcA[2]= 3.45180011e+00, rbcA[3]=-4.12542009e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-9.08345985e+00, rbcB[1]= 9.75708961e+00, rbcB[2]= 3.45180011e+00, rbcB[3]=-4.12542009e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[182]=RBDIHS, rbcA[0]=-4.70699996e-01, rbcA[1]=-1.41209996e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 1.88279998e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-4.70699996e-01, rbcB[1]=-1.41209996e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 1.88279998e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[183]=RBDIHS, rbcA[0]= 3.43088007e+00, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.43088007e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.43088007e+00, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.43088007e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[184]=RBDIHS, rbcA[0]= 2.57315993e+00, rbcA[1]= 3.49781990e+00, rbcA[2]=-1.10038996e+00, rbcA[3]=-4.97059011e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 2.57315993e+00, rbcB[1]= 3.49781990e+00, rbcB[2]=-1.10038996e+00, rbcB[3]=-4.97059011e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[185]=RBDIHS, rbcA[0]=-8.22160006e-01, rbcA[1]= 1.12758994e+00, rbcA[2]=-3.05440009e-01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-8.22160006e-01, rbcB[1]= 1.12758994e+00, rbcB[2]=-3.05440009e-01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[186]=LJ14, c6A= 3.20536114e-04, c12A= 1.71928207e-07, c6B= 3.20536114e-04, c12B= 1.71928207e-07 40: functype[187]=LJ14, c6A= 1.30458479e-03, c12A= 1.92011203e-06, c6B= 1.30458479e-03, c12B= 1.92011203e-06 40: functype[188]=LJ14, c6A= 1.40760513e-03, c12A= 1.25315830e-06, c6B= 1.40760513e-03, c12B= 1.25315830e-06 40: functype[189]=LJ14, c6A= 1.67637295e-03, c12A= 1.97547138e-06, c6B= 1.67637295e-03, c12B= 1.97547138e-06 40: functype[190]=LJ14, c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 0.00000000e+00 40: functype[191]=LJ14, c6A= 2.49447097e-04, c12A= 1.67110088e-07, c6B= 2.49447097e-04, c12B= 1.67110088e-07 40: functype[192]=LJ14, c6A= 1.01525197e-03, c12A= 1.86630257e-06, c6B= 1.01525197e-03, c12B= 1.86630257e-06 40: functype[193]=LJ14, c6A= 6.12890653e-05, c12A= 1.49631507e-08, c6B= 6.12890653e-05, c12B= 1.49631507e-08 40: functype[194]=LJ14, c6A= 2.69145414e-04, c12A= 1.09064160e-07, c6B= 2.69145414e-04, c12B= 1.09064160e-07 40: functype[195]=LJ14, c6A= 1.09542510e-03, c12A= 1.21804135e-06, c6B= 1.09542510e-03, c12B= 1.21804135e-06 40: functype[196]=LJ14, c6A= 3.86982108e-04, c12A= 3.18863499e-07, c6B= 3.86982108e-04, c12B= 3.18863499e-07 40: functype[197]=LJ14, c6A= 1.57502061e-03, c12A= 3.56110013e-06, c6B= 1.57502061e-03, c12B= 3.56110013e-06 40: functype[198]=LJ14, c6A= 2.44342256e-03, c12A= 6.79494860e-06, c6B= 2.44342256e-03, c12B= 6.79494860e-06 40: functype[199]=LJ14, c6A= 1.40194211e-03, c12A= 2.15310411e-06, c6B= 1.40194211e-03, c12B= 2.15310411e-06 40: functype[200]=LJ14, c6A= 1.09101785e-03, c12A= 2.09276800e-06, c6B= 1.09101785e-03, c12B= 2.09276800e-06 40: functype[201]=LJ14, c6A= 2.68062693e-04, c12A= 1.87387855e-07, c6B= 2.68062693e-04, c12B= 1.87387855e-07 40: functype[202]=LJ14, c6A= 2.26258271e-04, c12A= 1.37484790e-07, c6B= 2.26258271e-04, c12B= 1.37484790e-07 40: functype[203]=LJ14, c6A= 2.43143426e-04, c12A= 1.54167822e-07, c6B= 2.43143426e-04, c12B= 1.54167822e-07 40: functype[204]=LJ14, c6A= 1.17243768e-03, c12A= 2.34671188e-06, c6B= 1.17243768e-03, c12B= 2.34671188e-06 40: functype[205]=LJ14, c6A= 1.69256027e-03, c12A= 3.99321743e-06, c6B= 1.69256027e-03, c12B= 3.99321743e-06 40: functype[206]=LJ14, c6A= 5.04237469e-05, c12A= 1.01280841e-08, c6B= 5.04237469e-05, c12B= 1.01280841e-08 40: functype[207]=LJ14, c6A= 2.34763342e-04, c12A= 1.14652082e-07, c6B= 2.34763342e-04, c12B= 1.14652082e-07 40: functype[208]=LJ14, c6A= 5.76812672e-05, c12A= 1.02660236e-08, c6B= 5.76812672e-05, c12B= 1.02660236e-08 40: functype[209]=LJ14, c6A= 3.60245234e-03, c12A= 5.76973571e-06, c6B= 3.60245234e-03, c12B= 5.76973571e-06 40: functype[210]=LJ14, c6A= 6.88817876e-04, c12A= 5.02148339e-07, c6B= 6.88817876e-04, c12B= 5.02148339e-07 40: functype[211]=LJ14, c6A= 4.34922846e-03, c12A= 1.07007354e-05, c6B= 4.34922846e-03, c12B= 1.07007354e-05 40: reppow = 12 40: fudgeQQ = 0.5 40: cmap 40: atomtypes: 40: atomtype[ 0]={atomnumber= 7} 40: atomtype[ 1]={atomnumber= 1} 40: atomtype[ 2]={atomnumber= 6} 40: atomtype[ 3]={atomnumber= 1} 40: atomtype[ 4]={atomnumber= 6} 40: atomtype[ 5]={atomnumber= 8} 40: atomtype[ 6]={atomnumber= 6} 40: atomtype[ 7]={atomnumber= 1} 40: atomtype[ 8]={atomnumber= 6} 40: atomtype[ 9]={atomnumber= 16} 40: moltype (0): 40: name="Protein_chain_B" 40: atoms: 40: atom (156): 40: atom[ 0]={type= 0, typeB= 0, ptype= Atom, m= 1.40027e+01, q=-3.00000e-01, mB= 1.40027e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 40: atom[ 1]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 2]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 3]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 4]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 2.50000e-01, mB= 1.20110e+01, qB= 2.50000e-01, resind= 0, atomnumber= 6} 40: atom[ 5]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 6]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 40: atom[ 7]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 8]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 9]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 40: atom[ 10]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 11]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 12]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 40: atom[ 13]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 14]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 15]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 0, atomnumber= 6} 40: atom[ 16]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 17]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 18]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-3.00000e-01, mB= 1.40067e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 40: atom[ 19]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 20]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 21]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 22]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 0, atomnumber= 6} 40: atom[ 23]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 0, atomnumber= 8} 40: atom[ 24]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 1, atomnumber= 7} 40: atom[ 25]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 1, atomnumber= 1} 40: atom[ 26]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 1, atomnumber= 6} 40: atom[ 27]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 28]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 1, atomnumber= 6} 40: atom[ 29]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 30]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 40: atom[ 31]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 32]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 33]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 34]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 40: atom[ 35]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 36]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 37]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 38]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 1, atomnumber= 6} 40: atom[ 39]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 1, atomnumber= 8} 40: atom[ 40]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 2, atomnumber= 7} 40: atom[ 41]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 2, atomnumber= 1} 40: atom[ 42]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 2, atomnumber= 6} 40: atom[ 43]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 40: atom[ 44]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-03, mB= 1.20110e+01, qB=-5.00000e-03, resind= 2, atomnumber= 6} 40: atom[ 45]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 40: atom[ 46]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 40: atom[ 47]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 48]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 49]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 50]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 51]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 52]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 53]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 54]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 55]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 56]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 57]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 58]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 2, atomnumber= 6} 40: atom[ 59]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 2, atomnumber= 8} 40: atom[ 60]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 3, atomnumber= 7} 40: atom[ 61]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 3, atomnumber= 1} 40: atom[ 62]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 8.00000e-02, mB= 1.20110e+01, qB= 8.00000e-02, resind= 3, atomnumber= 6} 40: atom[ 63]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 40: atom[ 64]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 40: atom[ 65]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 3, atomnumber= 6} 40: atom[ 66]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 3, atomnumber= 8} 40: atom[ 67]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 4, atomnumber= 7} 40: atom[ 68]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 4, atomnumber= 1} 40: atom[ 69]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 4, atomnumber= 6} 40: atom[ 70]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 71]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 4, atomnumber= 6} 40: atom[ 72]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 73]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 74]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-02, mB= 1.20110e+01, qB=-5.00000e-02, resind= 4, atomnumber= 6} 40: atom[ 75]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 76]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 77]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 4, atomnumber= 6} 40: atom[ 78]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 79]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 80]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-7.00000e-01, mB= 1.40067e+01, qB=-7.00000e-01, resind= 4, atomnumber= 7} 40: atom[ 81]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.40000e-01, mB= 1.00800e+00, qB= 4.40000e-01, resind= 4, atomnumber= 1} 40: atom[ 82]={type= 8, typeB= 8, ptype= Atom, m= 1.20110e+01, q= 6.40000e-01, mB= 1.20110e+01, qB= 6.40000e-01, resind= 4, atomnumber= 6} 40: atom[ 83]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 40: atom[ 84]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 40: atom[ 85]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 40: atom[ 86]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 40: atom[ 87]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 40: atom[ 88]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 40: atom[ 89]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 4, atomnumber= 6} 40: atom[ 90]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 4, atomnumber= 8} 40: atom[ 91]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 5, atomnumber= 7} 40: atom[ 92]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 5, atomnumber= 1} 40: atom[ 93]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 5, atomnumber= 6} 40: atom[ 94]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 40: atom[ 95]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 6.00000e-02, mB= 1.20110e+01, qB= 6.00000e-02, resind= 5, atomnumber= 6} 40: atom[ 96]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 40: atom[ 97]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 40: atom[ 98]={type= 9, typeB= 9, ptype= Atom, m= 3.20600e+01, q=-3.35000e-01, mB= 3.20600e+01, qB=-3.35000e-01, resind= 5, atomnumber= 16} 40: atom[ 99]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 1.55000e-01, mB= 1.00800e+00, qB= 1.55000e-01, resind= 5, atomnumber= 1} 40: atom[ 100]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 5, atomnumber= 6} 40: atom[ 101]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 5, atomnumber= 8} 40: atom[ 102]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 6, atomnumber= 7} 40: atom[ 103]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 6, atomnumber= 1} 40: atom[ 104]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 6, atomnumber= 6} 40: atom[ 105]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 106]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 6, atomnumber= 6} 40: atom[ 107]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 108]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 109]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-2.20000e-01, mB= 1.20110e+01, qB=-2.20000e-01, resind= 6, atomnumber= 6} 40: atom[ 110]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 111]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 112]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 7.00000e-01, mB= 1.20110e+01, qB= 7.00000e-01, resind= 6, atomnumber= 6} 40: atom[ 113]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 40: atom[ 114]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 40: atom[ 115]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 6, atomnumber= 6} 40: atom[ 116]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 6, atomnumber= 8} 40: atom[ 117]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 7, atomnumber= 7} 40: atom[ 118]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 7, atomnumber= 1} 40: atom[ 119]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 7, atomnumber= 6} 40: atom[ 120]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 121]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 7, atomnumber= 6} 40: atom[ 122]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 123]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 124]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 7, atomnumber= 6} 40: atom[ 125]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 126]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 40: atom[ 127]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 128]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 129]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 130]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 40: atom[ 131]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 132]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 133]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 134]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 7, atomnumber= 6} 40: atom[ 135]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 7, atomnumber= 8} 40: atom[ 136]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 8, atomnumber= 7} 40: atom[ 137]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 8, atomnumber= 1} 40: atom[ 138]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 8, atomnumber= 6} 40: atom[ 139]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 40: atom[ 140]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 8, atomnumber= 6} 40: atom[ 141]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 40: atom[ 142]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 40: atom[ 143]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 40: atom[ 144]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 8, atomnumber= 6} 40: atom[ 145]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 8, atomnumber= 8} 40: atom[ 146]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 9, atomnumber= 7} 40: atom[ 147]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 9, atomnumber= 1} 40: atom[ 148]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 9, atomnumber= 6} 40: atom[ 149]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 40: atom[ 150]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 9, atomnumber= 6} 40: atom[ 151]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 40: atom[ 152]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 40: atom[ 153]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 40: atom[ 154]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 9, atomnumber= 6} 40: atom[ 155]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 9, atomnumber= 8} 40: atom (156): 40: atom[0]={name="N"} 40: atom[1]={name="H1"} 40: atom[2]={name="H2"} 40: atom[3]={name="H3"} 40: atom[4]={name="CA"} 40: atom[5]={name="HA"} 40: atom[6]={name="CB"} 40: atom[7]={name="HB1"} 40: atom[8]={name="HB2"} 40: atom[9]={name="CG"} 40: atom[10]={name="HG1"} 40: atom[11]={name="HG2"} 40: atom[12]={name="CD"} 40: atom[13]={name="HD1"} 40: atom[14]={name="HD2"} 40: atom[15]={name="CE"} 40: atom[16]={name="HE1"} 40: atom[17]={name="HE2"} 40: atom[18]={name="NZ"} 40: atom[19]={name="HZ1"} 40: atom[20]={name="HZ2"} 40: atom[21]={name="HZ3"} 40: atom[22]={name="C"} 40: atom[23]={name="O"} 40: atom[24]={name="N"} 40: atom[25]={name="H"} 40: atom[26]={name="CA"} 40: atom[27]={name="HA"} 40: atom[28]={name="CB"} 40: atom[29]={name="HB"} 40: atom[30]={name="CG1"} 40: atom[31]={name="HG11"} 40: atom[32]={name="HG12"} 40: atom[33]={name="HG13"} 40: atom[34]={name="CG2"} 40: atom[35]={name="HG21"} 40: atom[36]={name="HG22"} 40: atom[37]={name="HG23"} 40: atom[38]={name="C"} 40: atom[39]={name="O"} 40: atom[40]={name="N"} 40: atom[41]={name="H"} 40: atom[42]={name="CA"} 40: atom[43]={name="HA"} 40: atom[44]={name="CB"} 40: atom[45]={name="HB1"} 40: atom[46]={name="HB2"} 40: atom[47]={name="CG"} 40: atom[48]={name="CD1"} 40: atom[49]={name="HD1"} 40: atom[50]={name="CD2"} 40: atom[51]={name="HD2"} 40: atom[52]={name="CE1"} 40: atom[53]={name="HE1"} 40: atom[54]={name="CE2"} 40: atom[55]={name="HE2"} 40: atom[56]={name="CZ"} 40: atom[57]={name="HZ"} 40: atom[58]={name="C"} 40: atom[59]={name="O"} 40: atom[60]={name="N"} 40: atom[61]={name="H"} 40: atom[62]={name="CA"} 40: atom[63]={name="HA1"} 40: atom[64]={name="HA2"} 40: atom[65]={name="C"} 40: atom[66]={name="O"} 40: atom[67]={name="N"} 40: atom[68]={name="H"} 40: atom[69]={name="CA"} 40: atom[70]={name="HA"} 40: atom[71]={name="CB"} 40: atom[72]={name="HB1"} 40: atom[73]={name="HB2"} 40: atom[74]={name="CG"} 40: atom[75]={name="HG1"} 40: atom[76]={name="HG2"} 40: atom[77]={name="CD"} 40: atom[78]={name="HD1"} 40: atom[79]={name="HD2"} 40: atom[80]={name="NE"} 40: atom[81]={name="HE"} 40: atom[82]={name="CZ"} 40: atom[83]={name="NH1"} 40: atom[84]={name="HH11"} 40: atom[85]={name="HH12"} 40: atom[86]={name="NH2"} 40: atom[87]={name="HH21"} 40: atom[88]={name="HH22"} 40: atom[89]={name="C"} 40: atom[90]={name="O"} 40: atom[91]={name="N"} 40: atom[92]={name="H"} 40: atom[93]={name="CA"} 40: atom[94]={name="HA"} 40: atom[95]={name="CB"} 40: atom[96]={name="HB1"} 40: atom[97]={name="HB2"} 40: atom[98]={name="SG"} 40: atom[99]={name="HG"} 40: atom[100]={name="C"} 40: atom[101]={name="O"} 40: atom[102]={name="N"} 40: atom[103]={name="H"} 40: atom[104]={name="CA"} 40: atom[105]={name="HA"} 40: atom[106]={name="CB"} 40: atom[107]={name="HB1"} 40: atom[108]={name="HB2"} 40: atom[109]={name="CG"} 40: atom[110]={name="HG1"} 40: atom[111]={name="HG2"} 40: atom[112]={name="CD"} 40: atom[113]={name="OE1"} 40: atom[114]={name="OE2"} 40: atom[115]={name="C"} 40: atom[116]={name="O"} 40: atom[117]={name="N"} 40: atom[118]={name="H"} 40: atom[119]={name="CA"} 40: atom[120]={name="HA"} 40: atom[121]={name="CB"} 40: atom[122]={name="HB1"} 40: atom[123]={name="HB2"} 40: atom[124]={name="CG"} 40: atom[125]={name="HG"} 40: atom[126]={name="CD1"} 40: atom[127]={name="HD11"} 40: atom[128]={name="HD12"} 40: atom[129]={name="HD13"} 40: atom[130]={name="CD2"} 40: atom[131]={name="HD21"} 40: atom[132]={name="HD22"} 40: atom[133]={name="HD23"} 40: atom[134]={name="C"} 40: atom[135]={name="O"} 40: atom[136]={name="N"} 40: atom[137]={name="H"} 40: atom[138]={name="CA"} 40: atom[139]={name="HA"} 40: atom[140]={name="CB"} 40: atom[141]={name="HB1"} 40: atom[142]={name="HB2"} 40: atom[143]={name="HB3"} 40: atom[144]={name="C"} 40: atom[145]={name="O"} 40: atom[146]={name="N"} 40: atom[147]={name="H"} 40: atom[148]={name="CA"} 40: atom[149]={name="HA"} 40: atom[150]={name="CB"} 40: atom[151]={name="HB1"} 40: atom[152]={name="HB2"} 40: atom[153]={name="HB3"} 40: atom[154]={name="C"} 40: atom[155]={name="O"} 40: type (156): 40: type[0]={name="opls_287",nameB="opls_287"} 40: type[1]={name="opls_290",nameB="opls_290"} 40: type[2]={name="opls_290",nameB="opls_290"} 40: type[3]={name="opls_290",nameB="opls_290"} 40: type[4]={name="opls_293B",nameB="opls_293B"} 40: type[5]={name="opls_140",nameB="opls_140"} 40: type[6]={name="opls_136",nameB="opls_136"} 40: type[7]={name="opls_140",nameB="opls_140"} 40: type[8]={name="opls_140",nameB="opls_140"} 40: type[9]={name="opls_136",nameB="opls_136"} 40: type[10]={name="opls_140",nameB="opls_140"} 40: type[11]={name="opls_140",nameB="opls_140"} 40: type[12]={name="opls_136",nameB="opls_136"} 40: type[13]={name="opls_140",nameB="opls_140"} 40: type[14]={name="opls_140",nameB="opls_140"} 40: type[15]={name="opls_292",nameB="opls_292"} 40: type[16]={name="opls_140",nameB="opls_140"} 40: type[17]={name="opls_140",nameB="opls_140"} 40: type[18]={name="opls_287",nameB="opls_287"} 40: type[19]={name="opls_290",nameB="opls_290"} 40: type[20]={name="opls_290",nameB="opls_290"} 40: type[21]={name="opls_290",nameB="opls_290"} 40: type[22]={name="opls_235",nameB="opls_235"} 40: type[23]={name="opls_236",nameB="opls_236"} 40: type[24]={name="opls_238",nameB="opls_238"} 40: type[25]={name="opls_241",nameB="opls_241"} 40: type[26]={name="opls_224B",nameB="opls_224B"} 40: type[27]={name="opls_140",nameB="opls_140"} 40: type[28]={name="opls_137",nameB="opls_137"} 40: type[29]={name="opls_140",nameB="opls_140"} 40: type[30]={name="opls_135",nameB="opls_135"} 40: type[31]={name="opls_140",nameB="opls_140"} 40: type[32]={name="opls_140",nameB="opls_140"} 40: type[33]={name="opls_140",nameB="opls_140"} 40: type[34]={name="opls_135",nameB="opls_135"} 40: type[35]={name="opls_140",nameB="opls_140"} 40: type[36]={name="opls_140",nameB="opls_140"} 40: type[37]={name="opls_140",nameB="opls_140"} 40: type[38]={name="opls_235",nameB="opls_235"} 40: type[39]={name="opls_236",nameB="opls_236"} 40: type[40]={name="opls_238",nameB="opls_238"} 40: type[41]={name="opls_241",nameB="opls_241"} 40: type[42]={name="opls_224B",nameB="opls_224B"} 40: type[43]={name="opls_140",nameB="opls_140"} 40: type[44]={name="opls_149",nameB="opls_149"} 40: type[45]={name="opls_140",nameB="opls_140"} 40: type[46]={name="opls_140",nameB="opls_140"} 40: type[47]={name="opls_145",nameB="opls_145"} 40: type[48]={name="opls_145",nameB="opls_145"} 40: type[49]={name="opls_146",nameB="opls_146"} 40: type[50]={name="opls_145",nameB="opls_145"} 40: type[51]={name="opls_146",nameB="opls_146"} 40: type[52]={name="opls_145",nameB="opls_145"} 40: type[53]={name="opls_146",nameB="opls_146"} 40: type[54]={name="opls_145",nameB="opls_145"} 40: type[55]={name="opls_146",nameB="opls_146"} 40: type[56]={name="opls_145",nameB="opls_145"} 40: type[57]={name="opls_146",nameB="opls_146"} 40: type[58]={name="opls_235",nameB="opls_235"} 40: type[59]={name="opls_236",nameB="opls_236"} 40: type[60]={name="opls_238",nameB="opls_238"} 40: type[61]={name="opls_241",nameB="opls_241"} 40: type[62]={name="opls_223B",nameB="opls_223B"} 40: type[63]={name="opls_140",nameB="opls_140"} 40: type[64]={name="opls_140",nameB="opls_140"} 40: type[65]={name="opls_235",nameB="opls_235"} 40: type[66]={name="opls_236",nameB="opls_236"} 40: type[67]={name="opls_238",nameB="opls_238"} 40: type[68]={name="opls_241",nameB="opls_241"} 40: type[69]={name="opls_224B",nameB="opls_224B"} 40: type[70]={name="opls_140",nameB="opls_140"} 40: type[71]={name="opls_136",nameB="opls_136"} 40: type[72]={name="opls_140",nameB="opls_140"} 40: type[73]={name="opls_140",nameB="opls_140"} 40: type[74]={name="opls_308",nameB="opls_308"} 40: type[75]={name="opls_140",nameB="opls_140"} 40: type[76]={name="opls_140",nameB="opls_140"} 40: type[77]={name="opls_307",nameB="opls_307"} 40: type[78]={name="opls_140",nameB="opls_140"} 40: type[79]={name="opls_140",nameB="opls_140"} 40: type[80]={name="opls_303",nameB="opls_303"} 40: type[81]={name="opls_304",nameB="opls_304"} 40: type[82]={name="opls_302",nameB="opls_302"} 40: type[83]={name="opls_300",nameB="opls_300"} 40: type[84]={name="opls_301",nameB="opls_301"} 40: type[85]={name="opls_301",nameB="opls_301"} 40: type[86]={name="opls_300",nameB="opls_300"} 40: type[87]={name="opls_301",nameB="opls_301"} 40: type[88]={name="opls_301",nameB="opls_301"} 40: type[89]={name="opls_235",nameB="opls_235"} 40: type[90]={name="opls_236",nameB="opls_236"} 40: type[91]={name="opls_238",nameB="opls_238"} 40: type[92]={name="opls_241",nameB="opls_241"} 40: type[93]={name="opls_224B",nameB="opls_224B"} 40: type[94]={name="opls_140",nameB="opls_140"} 40: type[95]={name="opls_206",nameB="opls_206"} 40: type[96]={name="opls_140",nameB="opls_140"} 40: type[97]={name="opls_140",nameB="opls_140"} 40: type[98]={name="opls_200",nameB="opls_200"} 40: type[99]={name="opls_204",nameB="opls_204"} 40: type[100]={name="opls_235",nameB="opls_235"} 40: type[101]={name="opls_236",nameB="opls_236"} 40: type[102]={name="opls_238",nameB="opls_238"} 40: type[103]={name="opls_241",nameB="opls_241"} 40: type[104]={name="opls_224B",nameB="opls_224B"} 40: type[105]={name="opls_140",nameB="opls_140"} 40: type[106]={name="opls_136",nameB="opls_136"} 40: type[107]={name="opls_140",nameB="opls_140"} 40: type[108]={name="opls_140",nameB="opls_140"} 40: type[109]={name="opls_274",nameB="opls_274"} 40: type[110]={name="opls_140",nameB="opls_140"} 40: type[111]={name="opls_140",nameB="opls_140"} 40: type[112]={name="opls_271",nameB="opls_271"} 40: type[113]={name="opls_272",nameB="opls_272"} 40: type[114]={name="opls_272",nameB="opls_272"} 40: type[115]={name="opls_235",nameB="opls_235"} 40: type[116]={name="opls_236",nameB="opls_236"} 40: type[117]={name="opls_238",nameB="opls_238"} 40: type[118]={name="opls_241",nameB="opls_241"} 40: type[119]={name="opls_224B",nameB="opls_224B"} 40: type[120]={name="opls_140",nameB="opls_140"} 40: type[121]={name="opls_136",nameB="opls_136"} 40: type[122]={name="opls_140",nameB="opls_140"} 40: type[123]={name="opls_140",nameB="opls_140"} 40: type[124]={name="opls_137",nameB="opls_137"} 40: type[125]={name="opls_140",nameB="opls_140"} 40: type[126]={name="opls_135",nameB="opls_135"} 40: type[127]={name="opls_140",nameB="opls_140"} 40: type[128]={name="opls_140",nameB="opls_140"} 40: type[129]={name="opls_140",nameB="opls_140"} 40: type[130]={name="opls_135",nameB="opls_135"} 40: type[131]={name="opls_140",nameB="opls_140"} 40: type[132]={name="opls_140",nameB="opls_140"} 40: type[133]={name="opls_140",nameB="opls_140"} 40: type[134]={name="opls_235",nameB="opls_235"} 40: type[135]={name="opls_236",nameB="opls_236"} 40: type[136]={name="opls_238",nameB="opls_238"} 40: type[137]={name="opls_241",nameB="opls_241"} 40: type[138]={name="opls_224B",nameB="opls_224B"} 40: type[139]={name="opls_140",nameB="opls_140"} 40: type[140]={name="opls_135",nameB="opls_135"} 40: type[141]={name="opls_140",nameB="opls_140"} 40: type[142]={name="opls_140",nameB="opls_140"} 40: type[143]={name="opls_140",nameB="opls_140"} 40: type[144]={name="opls_235",nameB="opls_235"} 40: type[145]={name="opls_236",nameB="opls_236"} 40: type[146]={name="opls_238",nameB="opls_238"} 40: type[147]={name="opls_241",nameB="opls_241"} 40: type[148]={name="opls_224B",nameB="opls_224B"} 40: type[149]={name="opls_140",nameB="opls_140"} 40: type[150]={name="opls_135",nameB="opls_135"} 40: type[151]={name="opls_140",nameB="opls_140"} 40: type[152]={name="opls_140",nameB="opls_140"} 40: type[153]={name="opls_140",nameB="opls_140"} 40: type[154]={name="opls_235",nameB="opls_235"} 40: type[155]={name="opls_236",nameB="opls_236"} 40: residue (10): 40: residue[0]={name="LYS", nr=1, ic=' '} 40: residue[1]={name="VAL", nr=2, ic=' '} 40: residue[2]={name="PHE", nr=3, ic=' '} 40: residue[3]={name="GLY", nr=4, ic=' '} 40: residue[4]={name="ARG", nr=5, ic=' '} 40: residue[5]={name="CYS", nr=6, ic=' '} 40: residue[6]={name="GLU", nr=7, ic=' '} 40: residue[7]={name="LEU", nr=8, ic=' '} 40: residue[8]={name="ALA", nr=9, ic=' '} 40: residue[9]={name="ALA", nr=10, ic=' '} 40: excls: 40: nr=156 40: nra=1828 40: excls[0][0..12]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 40: excls[1][13..20]={0, 1, 2, 3, 4, 5, 6, 22} 40: excls[2][21..28]={0, 1, 2, 3, 4, 5, 6, 22} 40: excls[3][29..36]={0, 1, 2, 3, 4, 5, 6, 22} 40: excls[4][37..54]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22, 40: 23, 24, 25, 26} 40: excls[5][55..67]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 40: excls[6][68..86]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 40: 14, 15, 22, 23, 24} 40: excls[7][87..97]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 40: excls[8][98..108]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 40: excls[9][109..125]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 40: 16, 17, 18, 22} 40: excls[10][126..136]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 40: excls[11][137..147]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 40: excls[12][148..164]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 40: 17, 18, 19, 20, 21} 40: excls[13][165..175]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 40: excls[14][176..186]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 40: excls[15][187..200]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 40: 19, 20, 21} 40: excls[16][201..211]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 40: excls[17][212..222]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 40: excls[18][223..233]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 40: excls[19][234..241]={12, 15, 16, 17, 18, 19, 20, 21} 40: excls[20][242..249]={12, 15, 16, 17, 18, 19, 20, 21} 40: excls[21][250..257]={12, 15, 16, 17, 18, 19, 20, 21} 40: excls[22][258..275]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24, 40: 25, 26, 27, 28, 38} 40: excls[23][276..284]={0, 4, 5, 6, 22, 23, 24, 25, 26} 40: excls[24][285..301]={0, 4, 5, 6, 22, 23, 24, 25, 26, 27, 28, 29, 40: 30, 34, 38, 39, 40} 40: excls[25][302..310]={4, 22, 23, 24, 25, 26, 27, 28, 38} 40: excls[26][311..332]={4, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 40: 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42} 40: excls[27][333..344]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 40: 40} 40: excls[28][345..362]={22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 40: 34, 35, 36, 37, 38, 39, 40} 40: excls[29][363..376]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 40: 36, 37, 38} 40: excls[30][377..390]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 40: 36, 37, 38} 40: excls[31][391..398]={26, 28, 29, 30, 31, 32, 33, 34} 40: excls[32][399..406]={26, 28, 29, 30, 31, 32, 33, 34} 40: excls[33][407..414]={26, 28, 29, 30, 31, 32, 33, 34} 40: excls[34][415..428]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 40: 36, 37, 38} 40: excls[35][429..436]={26, 28, 29, 30, 34, 35, 36, 37} 40: excls[36][437..444]={26, 28, 29, 30, 34, 35, 36, 37} 40: excls[37][445..452]={26, 28, 29, 30, 34, 35, 36, 37} 40: excls[38][453..469]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 40: 40, 41, 42, 43, 44, 58} 40: excls[39][470..478]={24, 26, 27, 28, 38, 39, 40, 41, 42} 40: excls[40][479..495]={24, 26, 27, 28, 38, 39, 40, 41, 42, 43, 44, 40: 45, 46, 47, 58, 59, 60} 40: excls[41][496..504]={26, 38, 39, 40, 41, 42, 43, 44, 58} 40: excls[42][505..522]={26, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 40: 48, 50, 58, 59, 60, 61, 62} 40: excls[43][523..534]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 40: 60} 40: excls[44][535..552]={38, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 40: 50, 51, 52, 54, 58, 59, 60} 40: excls[45][553..562]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 40: excls[46][563..572]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 40: excls[47][573..589]={40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 40: 52, 53, 54, 55, 56, 58} 40: excls[48][590..603]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 40: 54, 56, 57} 40: excls[49][604..611]={44, 47, 48, 49, 50, 52, 53, 56} 40: excls[50][612..625]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 54, 40: 55, 56, 57} 40: excls[51][626..633]={44, 47, 48, 50, 51, 54, 55, 56} 40: excls[52][634..644]={44, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57} 40: excls[53][645..652]={47, 48, 49, 52, 53, 54, 56, 57} 40: excls[54][653..663]={44, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57} 40: excls[55][664..671]={47, 50, 51, 52, 54, 55, 56, 57} 40: excls[56][672..682]={47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57} 40: excls[57][683..690]={48, 50, 52, 53, 54, 55, 56, 57} 40: excls[58][691..707]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 40: 60, 61, 62, 63, 64, 65} 40: excls[59][708..716]={40, 42, 43, 44, 58, 59, 60, 61, 62} 40: excls[60][717..730]={40, 42, 43, 44, 58, 59, 60, 61, 62, 63, 64, 40: 65, 66, 67} 40: excls[61][731..739]={42, 58, 59, 60, 61, 62, 63, 64, 65} 40: excls[62][740..752]={42, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 40: 68, 69} 40: excls[63][753..761]={58, 60, 61, 62, 63, 64, 65, 66, 67} 40: excls[64][762..770]={58, 60, 61, 62, 63, 64, 65, 66, 67} 40: excls[65][771..784]={58, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 40: 70, 71, 89} 40: excls[66][785..793]={60, 62, 63, 64, 65, 66, 67, 68, 69} 40: excls[67][794..810]={60, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 40: 72, 73, 74, 89, 90, 91} 40: excls[68][811..819]={62, 65, 66, 67, 68, 69, 70, 71, 89} 40: excls[69][820..838]={62, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 40: 75, 76, 77, 89, 90, 91, 92, 93} 40: excls[70][839..850]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 90, 40: 91} 40: excls[71][851..868]={65, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 40: 77, 78, 79, 80, 89, 90, 91} 40: excls[72][869..879]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 40: excls[73][880..890]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 40: excls[74][891..906]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 40: 79, 80, 81, 82, 89} 40: excls[75][907..917]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 40: excls[76][918..928]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 40: excls[77][929..943]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 40: 81, 82, 83, 86} 40: excls[78][944..953]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 40: excls[79][954..963]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 40: excls[80][964..979]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 40: 84, 85, 86, 87, 88} 40: excls[81][980..988]={74, 77, 78, 79, 80, 81, 82, 83, 86} 40: excls[82][989..1001]={74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 40: 86, 87, 88} 40: excls[83][1002..1011]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 40: excls[84][1012..1017]={80, 82, 83, 84, 85, 86} 40: excls[85][1018..1023]={80, 82, 83, 84, 85, 86} 40: excls[86][1024..1033]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 40: excls[87][1034..1039]={80, 82, 83, 86, 87, 88} 40: excls[88][1040..1045]={80, 82, 83, 86, 87, 88} 40: excls[89][1046..1062]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 40: 90, 91, 92, 93, 94, 95, 100} 40: excls[90][1063..1071]={67, 69, 70, 71, 89, 90, 91, 92, 93} 40: excls[91][1072..1088]={67, 69, 70, 71, 89, 90, 91, 92, 93, 94, 40: 95, 96, 97, 98, 100, 101, 102} 40: excls[92][1089..1097]={69, 89, 90, 91, 92, 93, 94, 95, 100} 40: excls[93][1098..1114]={69, 89, 90, 91, 92, 93, 94, 95, 96, 97, 40: 98, 99, 100, 101, 102, 103, 104} 40: excls[94][1115..1126]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 40: 101, 102} 40: excls[95][1127..1139]={89, 91, 92, 93, 94, 95, 96, 97, 98, 99, 40: 100, 101, 102} 40: excls[96][1140..1148]={91, 93, 94, 95, 96, 97, 98, 99, 100} 40: excls[97][1149..1157]={91, 93, 94, 95, 96, 97, 98, 99, 100} 40: excls[98][1158..1166]={91, 93, 94, 95, 96, 97, 98, 99, 100} 40: excls[99][1167..1172]={93, 95, 96, 97, 98, 99} 40: excls[100][1173..1189]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 40: 101, 102, 103, 104, 105, 106, 115} 40: excls[101][1190..1198]={91, 93, 94, 95, 100, 101, 102, 103, 104} 40: excls[102][1199..1215]={91, 93, 94, 95, 100, 101, 102, 103, 104, 40: 105, 106, 107, 108, 109, 115, 116, 117} 40: excls[103][1216..1224]={93, 100, 101, 102, 103, 104, 105, 106, 40: 115} 40: excls[104][1225..1243]={93, 100, 101, 102, 103, 104, 105, 106, 40: 107, 108, 109, 110, 111, 112, 115, 116, 117, 118, 119} 40: excls[105][1244..1255]={100, 102, 103, 104, 105, 106, 107, 108, 40: 109, 115, 116, 117} 40: excls[106][1256..1272]={100, 102, 103, 104, 105, 106, 107, 108, 40: 109, 110, 111, 112, 113, 114, 115, 116, 117} 40: excls[107][1273..1283]={102, 104, 105, 106, 107, 108, 109, 110, 40: 111, 112, 115} 40: excls[108][1284..1294]={102, 104, 105, 106, 107, 108, 109, 110, 40: 111, 112, 115} 40: excls[109][1295..1307]={102, 104, 105, 106, 107, 108, 109, 110, 40: 111, 112, 113, 114, 115} 40: excls[110][1308..1317]={104, 106, 107, 108, 109, 110, 111, 112, 40: 113, 114} 40: excls[111][1318..1327]={104, 106, 107, 108, 109, 110, 111, 112, 40: 113, 114} 40: excls[112][1328..1337]={104, 106, 107, 108, 109, 110, 111, 112, 40: 113, 114} 40: excls[113][1338..1344]={106, 109, 110, 111, 112, 113, 114} 40: excls[114][1345..1351]={106, 109, 110, 111, 112, 113, 114} 40: excls[115][1352..1368]={100, 102, 103, 104, 105, 106, 107, 108, 40: 109, 115, 116, 117, 118, 119, 120, 121, 134} 40: excls[116][1369..1377]={102, 104, 105, 106, 115, 116, 117, 118, 40: 119} 40: excls[117][1378..1394]={102, 104, 105, 106, 115, 116, 117, 118, 40: 119, 120, 121, 122, 123, 124, 134, 135, 136} 40: excls[118][1395..1403]={104, 115, 116, 117, 118, 119, 120, 121, 40: 134} 40: excls[119][1404..1422]={104, 115, 116, 117, 118, 119, 120, 121, 40: 122, 123, 124, 125, 126, 130, 134, 135, 136, 137, 138} 40: excls[120][1423..1434]={115, 117, 118, 119, 120, 121, 122, 123, 40: 124, 134, 135, 136} 40: excls[121][1435..1455]={115, 117, 118, 119, 120, 121, 122, 123, 40: 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 40: 136} 40: excls[122][1456..1466]={117, 119, 120, 121, 122, 123, 124, 125, 40: 126, 130, 134} 40: excls[123][1467..1477]={117, 119, 120, 121, 122, 123, 124, 125, 40: 126, 130, 134} 40: excls[124][1478..1494]={117, 119, 120, 121, 122, 123, 124, 125, 40: 126, 127, 128, 129, 130, 131, 132, 133, 134} 40: excls[125][1495..1508]={119, 121, 122, 123, 124, 125, 126, 127, 40: 128, 129, 130, 131, 132, 133} 40: excls[126][1509..1522]={119, 121, 122, 123, 124, 125, 126, 127, 40: 128, 129, 130, 131, 132, 133} 40: excls[127][1523..1530]={121, 124, 125, 126, 127, 128, 129, 130} 40: excls[128][1531..1538]={121, 124, 125, 126, 127, 128, 129, 130} 40: excls[129][1539..1546]={121, 124, 125, 126, 127, 128, 129, 130} 40: excls[130][1547..1560]={119, 121, 122, 123, 124, 125, 126, 127, 40: 128, 129, 130, 131, 132, 133} 40: excls[131][1561..1568]={121, 124, 125, 126, 130, 131, 132, 133} 40: excls[132][1569..1576]={121, 124, 125, 126, 130, 131, 132, 133} 40: excls[133][1577..1584]={121, 124, 125, 126, 130, 131, 132, 133} 40: excls[134][1585..1601]={115, 117, 118, 119, 120, 121, 122, 123, 40: 124, 134, 135, 136, 137, 138, 139, 140, 144} 40: excls[135][1602..1610]={117, 119, 120, 121, 134, 135, 136, 137, 40: 138} 40: excls[136][1611..1627]={117, 119, 120, 121, 134, 135, 136, 137, 40: 138, 139, 140, 141, 142, 143, 144, 145, 146} 40: excls[137][1628..1636]={119, 134, 135, 136, 137, 138, 139, 140, 40: 144} 40: excls[138][1637..1652]={119, 134, 135, 136, 137, 138, 139, 140, 40: 141, 142, 143, 144, 145, 146, 147, 148} 40: excls[139][1653..1664]={134, 136, 137, 138, 139, 140, 141, 142, 40: 143, 144, 145, 146} 40: excls[140][1665..1676]={134, 136, 137, 138, 139, 140, 141, 142, 40: 143, 144, 145, 146} 40: excls[141][1677..1684]={136, 138, 139, 140, 141, 142, 143, 144} 40: excls[142][1685..1692]={136, 138, 139, 140, 141, 142, 143, 144} 40: excls[143][1693..1700]={136, 138, 139, 140, 141, 142, 143, 144} 40: excls[144][1701..1717]={134, 136, 137, 138, 139, 140, 141, 142, 40: 143, 144, 145, 146, 147, 148, 149, 150, 154} 40: excls[145][1718..1726]={136, 138, 139, 140, 144, 145, 146, 147, 40: 148} 40: excls[146][1727..1742]={136, 138, 139, 140, 144, 145, 146, 147, 40: 148, 149, 150, 151, 152, 153, 154, 155} 40: excls[147][1743..1751]={138, 144, 145, 146, 147, 148, 149, 150, 40: 154} 40: excls[148][1752..1764]={138, 144, 145, 146, 147, 148, 149, 150, 40: 151, 152, 153, 154, 155} 40: excls[149][1765..1775]={144, 146, 147, 148, 149, 150, 151, 152, 40: 153, 154, 155} 40: excls[150][1776..1786]={144, 146, 147, 148, 149, 150, 151, 152, 40: 153, 154, 155} 40: excls[151][1787..1794]={146, 148, 149, 150, 151, 152, 153, 154} 40: excls[152][1795..1802]={146, 148, 149, 150, 151, 152, 153, 154} 40: excls[153][1803..1810]={146, 148, 149, 150, 151, 152, 153, 154} 40: excls[154][1811..1821]={144, 146, 147, 148, 149, 150, 151, 152, 40: 153, 154, 155} 40: excls[155][1822..1827]={146, 148, 149, 150, 154, 155} 40: Bond: 40: nr: 468 40: iatoms: 40: 0 type=100 (BONDS) 0 1 40: 1 type=100 (BONDS) 0 2 40: 2 type=100 (BONDS) 0 3 40: 3 type=101 (BONDS) 0 4 40: 4 type=102 (BONDS) 4 5 40: 5 type=103 (BONDS) 4 6 40: 6 type=104 (BONDS) 4 22 40: 7 type=102 (BONDS) 6 7 40: 8 type=102 (BONDS) 6 8 40: 9 type=103 (BONDS) 6 9 40: 10 type=102 (BONDS) 9 10 40: 11 type=102 (BONDS) 9 11 40: 12 type=103 (BONDS) 9 12 40: 13 type=102 (BONDS) 12 13 40: 14 type=102 (BONDS) 12 14 40: 15 type=103 (BONDS) 12 15 40: 16 type=102 (BONDS) 15 16 40: 17 type=102 (BONDS) 15 17 40: 18 type=101 (BONDS) 15 18 40: 19 type=100 (BONDS) 18 19 40: 20 type=100 (BONDS) 18 20 40: 21 type=100 (BONDS) 18 21 40: 22 type=105 (BONDS) 22 23 40: 23 type=106 (BONDS) 22 24 40: 24 type=100 (BONDS) 24 25 40: 25 type=107 (BONDS) 24 26 40: 26 type=102 (BONDS) 26 27 40: 27 type=103 (BONDS) 26 28 40: 28 type=104 (BONDS) 26 38 40: 29 type=102 (BONDS) 28 29 40: 30 type=103 (BONDS) 28 30 40: 31 type=103 (BONDS) 28 34 40: 32 type=102 (BONDS) 30 31 40: 33 type=102 (BONDS) 30 32 40: 34 type=102 (BONDS) 30 33 40: 35 type=102 (BONDS) 34 35 40: 36 type=102 (BONDS) 34 36 40: 37 type=102 (BONDS) 34 37 40: 38 type=105 (BONDS) 38 39 40: 39 type=106 (BONDS) 38 40 40: 40 type=100 (BONDS) 40 41 40: 41 type=107 (BONDS) 40 42 40: 42 type=102 (BONDS) 42 43 40: 43 type=103 (BONDS) 42 44 40: 44 type=104 (BONDS) 42 58 40: 45 type=102 (BONDS) 44 45 40: 46 type=102 (BONDS) 44 46 40: 47 type=108 (BONDS) 44 47 40: 48 type=109 (BONDS) 47 48 40: 49 type=109 (BONDS) 47 50 40: 50 type=110 (BONDS) 48 49 40: 51 type=109 (BONDS) 48 52 40: 52 type=110 (BONDS) 50 51 40: 53 type=109 (BONDS) 50 54 40: 54 type=110 (BONDS) 52 53 40: 55 type=109 (BONDS) 52 56 40: 56 type=110 (BONDS) 54 55 40: 57 type=109 (BONDS) 54 56 40: 58 type=110 (BONDS) 56 57 40: 59 type=105 (BONDS) 58 59 40: 60 type=106 (BONDS) 58 60 40: 61 type=100 (BONDS) 60 61 40: 62 type=107 (BONDS) 60 62 40: 63 type=102 (BONDS) 62 63 40: 64 type=102 (BONDS) 62 64 40: 65 type=104 (BONDS) 62 65 40: 66 type=105 (BONDS) 65 66 40: 67 type=106 (BONDS) 65 67 40: 68 type=100 (BONDS) 67 68 40: 69 type=107 (BONDS) 67 69 40: 70 type=102 (BONDS) 69 70 40: 71 type=103 (BONDS) 69 71 40: 72 type=104 (BONDS) 69 89 40: 73 type=102 (BONDS) 71 72 40: 74 type=102 (BONDS) 71 73 40: 75 type=103 (BONDS) 71 74 40: 76 type=102 (BONDS) 74 75 40: 77 type=102 (BONDS) 74 76 40: 78 type=103 (BONDS) 74 77 40: 79 type=102 (BONDS) 77 78 40: 80 type=102 (BONDS) 77 79 40: 81 type=111 (BONDS) 77 80 40: 82 type=100 (BONDS) 80 81 40: 83 type=112 (BONDS) 80 82 40: 84 type=112 (BONDS) 82 83 40: 85 type=112 (BONDS) 82 86 40: 86 type=100 (BONDS) 83 84 40: 87 type=100 (BONDS) 83 85 40: 88 type=100 (BONDS) 86 87 40: 89 type=100 (BONDS) 86 88 40: 90 type=105 (BONDS) 89 90 40: 91 type=106 (BONDS) 89 91 40: 92 type=100 (BONDS) 91 92 40: 93 type=107 (BONDS) 91 93 40: 94 type=102 (BONDS) 93 94 40: 95 type=103 (BONDS) 93 95 40: 96 type=104 (BONDS) 93 100 40: 97 type=102 (BONDS) 95 96 40: 98 type=102 (BONDS) 95 97 40: 99 type=113 (BONDS) 95 98 40: 100 type=114 (BONDS) 98 99 40: 101 type=105 (BONDS) 100 101 40: 102 type=106 (BONDS) 100 102 40: 103 type=100 (BONDS) 102 103 40: 104 type=107 (BONDS) 102 104 40: 105 type=102 (BONDS) 104 105 40: 106 type=103 (BONDS) 104 106 40: 107 type=104 (BONDS) 104 115 40: 108 type=102 (BONDS) 106 107 40: 109 type=102 (BONDS) 106 108 40: 110 type=103 (BONDS) 106 109 40: 111 type=102 (BONDS) 109 110 40: 112 type=102 (BONDS) 109 111 40: 113 type=104 (BONDS) 109 112 40: 114 type=115 (BONDS) 112 113 40: 115 type=115 (BONDS) 112 114 40: 116 type=105 (BONDS) 115 116 40: 117 type=106 (BONDS) 115 117 40: 118 type=100 (BONDS) 117 118 40: 119 type=107 (BONDS) 117 119 40: 120 type=102 (BONDS) 119 120 40: 121 type=103 (BONDS) 119 121 40: 122 type=104 (BONDS) 119 134 40: 123 type=102 (BONDS) 121 122 40: 124 type=102 (BONDS) 121 123 40: 125 type=103 (BONDS) 121 124 40: 126 type=102 (BONDS) 124 125 40: 127 type=103 (BONDS) 124 126 40: 128 type=103 (BONDS) 124 130 40: 129 type=102 (BONDS) 126 127 40: 130 type=102 (BONDS) 126 128 40: 131 type=102 (BONDS) 126 129 40: 132 type=102 (BONDS) 130 131 40: 133 type=102 (BONDS) 130 132 40: 134 type=102 (BONDS) 130 133 40: 135 type=105 (BONDS) 134 135 40: 136 type=106 (BONDS) 134 136 40: 137 type=100 (BONDS) 136 137 40: 138 type=107 (BONDS) 136 138 40: 139 type=102 (BONDS) 138 139 40: 140 type=103 (BONDS) 138 140 40: 141 type=104 (BONDS) 138 144 40: 142 type=102 (BONDS) 140 141 40: 143 type=102 (BONDS) 140 142 40: 144 type=102 (BONDS) 140 143 40: 145 type=105 (BONDS) 144 145 40: 146 type=106 (BONDS) 144 146 40: 147 type=100 (BONDS) 146 147 40: 148 type=107 (BONDS) 146 148 40: 149 type=102 (BONDS) 148 149 40: 150 type=103 (BONDS) 148 150 40: 151 type=104 (BONDS) 148 154 40: 152 type=102 (BONDS) 150 151 40: 153 type=102 (BONDS) 150 152 40: 154 type=102 (BONDS) 150 153 40: 155 type=105 (BONDS) 154 155 40: G96Bond: 40: nr: 0 40: Morse: 40: nr: 0 40: Cubic Bonds: 40: nr: 0 40: Connect Bonds: 40: nr: 0 40: Harmonic Pot.: 40: nr: 0 40: FENE Bonds: 40: nr: 0 40: Tab. Bonds: 40: nr: 0 40: Tab. Bonds NC: 40: nr: 0 40: Restraint Pot.: 40: nr: 0 40: Angle: 40: nr: 1124 40: iatoms: 40: 0 type=116 (ANGLES) 1 0 2 40: 1 type=116 (ANGLES) 1 0 3 40: 2 type=116 (ANGLES) 1 0 4 40: 3 type=116 (ANGLES) 2 0 3 40: 4 type=116 (ANGLES) 2 0 4 40: 5 type=116 (ANGLES) 3 0 4 40: 6 type=116 (ANGLES) 0 4 5 40: 7 type=117 (ANGLES) 0 4 6 40: 8 type=117 (ANGLES) 0 4 22 40: 9 type=118 (ANGLES) 5 4 6 40: 10 type=116 (ANGLES) 5 4 22 40: 11 type=119 (ANGLES) 6 4 22 40: 12 type=118 (ANGLES) 4 6 7 40: 13 type=118 (ANGLES) 4 6 8 40: 14 type=120 (ANGLES) 4 6 9 40: 15 type=121 (ANGLES) 7 6 8 40: 16 type=118 (ANGLES) 7 6 9 40: 17 type=118 (ANGLES) 8 6 9 40: 18 type=118 (ANGLES) 6 9 10 40: 19 type=118 (ANGLES) 6 9 11 40: 20 type=120 (ANGLES) 6 9 12 40: 21 type=121 (ANGLES) 10 9 11 40: 22 type=118 (ANGLES) 10 9 12 40: 23 type=118 (ANGLES) 11 9 12 40: 24 type=118 (ANGLES) 9 12 13 40: 25 type=118 (ANGLES) 9 12 14 40: 26 type=120 (ANGLES) 9 12 15 40: 27 type=121 (ANGLES) 13 12 14 40: 28 type=118 (ANGLES) 13 12 15 40: 29 type=118 (ANGLES) 14 12 15 40: 30 type=118 (ANGLES) 12 15 16 40: 31 type=118 (ANGLES) 12 15 17 40: 32 type=117 (ANGLES) 12 15 18 40: 33 type=121 (ANGLES) 16 15 17 40: 34 type=116 (ANGLES) 16 15 18 40: 35 type=116 (ANGLES) 17 15 18 40: 36 type=116 (ANGLES) 15 18 19 40: 37 type=116 (ANGLES) 15 18 20 40: 38 type=116 (ANGLES) 15 18 21 40: 39 type=116 (ANGLES) 19 18 20 40: 40 type=116 (ANGLES) 19 18 21 40: 41 type=116 (ANGLES) 20 18 21 40: 42 type=122 (ANGLES) 4 22 23 40: 43 type=123 (ANGLES) 4 22 24 40: 44 type=124 (ANGLES) 23 22 24 40: 45 type=125 (ANGLES) 22 24 25 40: 46 type=126 (ANGLES) 22 24 26 40: 47 type=127 (ANGLES) 25 24 26 40: 48 type=116 (ANGLES) 24 26 27 40: 49 type=128 (ANGLES) 24 26 28 40: 50 type=129 (ANGLES) 24 26 38 40: 51 type=118 (ANGLES) 27 26 28 40: 52 type=116 (ANGLES) 27 26 38 40: 53 type=119 (ANGLES) 28 26 38 40: 54 type=118 (ANGLES) 26 28 29 40: 55 type=120 (ANGLES) 26 28 30 40: 56 type=120 (ANGLES) 26 28 34 40: 57 type=118 (ANGLES) 29 28 30 40: 58 type=118 (ANGLES) 29 28 34 40: 59 type=120 (ANGLES) 30 28 34 40: 60 type=118 (ANGLES) 28 30 31 40: 61 type=118 (ANGLES) 28 30 32 40: 62 type=118 (ANGLES) 28 30 33 40: 63 type=121 (ANGLES) 31 30 32 40: 64 type=121 (ANGLES) 31 30 33 40: 65 type=121 (ANGLES) 32 30 33 40: 66 type=118 (ANGLES) 28 34 35 40: 67 type=118 (ANGLES) 28 34 36 40: 68 type=118 (ANGLES) 28 34 37 40: 69 type=121 (ANGLES) 35 34 36 40: 70 type=121 (ANGLES) 35 34 37 40: 71 type=121 (ANGLES) 36 34 37 40: 72 type=122 (ANGLES) 26 38 39 40: 73 type=123 (ANGLES) 26 38 40 40: 74 type=124 (ANGLES) 39 38 40 40: 75 type=125 (ANGLES) 38 40 41 40: 76 type=126 (ANGLES) 38 40 42 40: 77 type=127 (ANGLES) 41 40 42 40: 78 type=116 (ANGLES) 40 42 43 40: 79 type=128 (ANGLES) 40 42 44 40: 80 type=129 (ANGLES) 40 42 58 40: 81 type=118 (ANGLES) 43 42 44 40: 82 type=116 (ANGLES) 43 42 58 40: 83 type=119 (ANGLES) 44 42 58 40: 84 type=118 (ANGLES) 42 44 45 40: 85 type=118 (ANGLES) 42 44 46 40: 86 type=130 (ANGLES) 42 44 47 40: 87 type=121 (ANGLES) 45 44 46 40: 88 type=116 (ANGLES) 45 44 47 40: 89 type=116 (ANGLES) 46 44 47 40: 90 type=131 (ANGLES) 44 47 48 40: 91 type=131 (ANGLES) 44 47 50 40: 92 type=132 (ANGLES) 48 47 50 40: 93 type=133 (ANGLES) 47 48 49 40: 94 type=132 (ANGLES) 47 48 52 40: 95 type=133 (ANGLES) 49 48 52 40: 96 type=133 (ANGLES) 47 50 51 40: 97 type=132 (ANGLES) 47 50 54 40: 98 type=133 (ANGLES) 51 50 54 40: 99 type=133 (ANGLES) 48 52 53 40: 100 type=132 (ANGLES) 48 52 56 40: 101 type=133 (ANGLES) 53 52 56 40: 102 type=133 (ANGLES) 50 54 55 40: 103 type=132 (ANGLES) 50 54 56 40: 104 type=133 (ANGLES) 55 54 56 40: 105 type=132 (ANGLES) 52 56 54 40: 106 type=133 (ANGLES) 52 56 57 40: 107 type=133 (ANGLES) 54 56 57 40: 108 type=122 (ANGLES) 42 58 59 40: 109 type=123 (ANGLES) 42 58 60 40: 110 type=124 (ANGLES) 59 58 60 40: 111 type=125 (ANGLES) 58 60 61 40: 112 type=126 (ANGLES) 58 60 62 40: 113 type=127 (ANGLES) 61 60 62 40: 114 type=116 (ANGLES) 60 62 63 40: 115 type=116 (ANGLES) 60 62 64 40: 116 type=129 (ANGLES) 60 62 65 40: 117 type=121 (ANGLES) 63 62 64 40: 118 type=116 (ANGLES) 63 62 65 40: 119 type=116 (ANGLES) 64 62 65 40: 120 type=122 (ANGLES) 62 65 66 40: 121 type=123 (ANGLES) 62 65 67 40: 122 type=124 (ANGLES) 66 65 67 40: 123 type=125 (ANGLES) 65 67 68 40: 124 type=126 (ANGLES) 65 67 69 40: 125 type=127 (ANGLES) 68 67 69 40: 126 type=116 (ANGLES) 67 69 70 40: 127 type=128 (ANGLES) 67 69 71 40: 128 type=129 (ANGLES) 67 69 89 40: 129 type=118 (ANGLES) 70 69 71 40: 130 type=116 (ANGLES) 70 69 89 40: 131 type=119 (ANGLES) 71 69 89 40: 132 type=118 (ANGLES) 69 71 72 40: 133 type=118 (ANGLES) 69 71 73 40: 134 type=120 (ANGLES) 69 71 74 40: 135 type=121 (ANGLES) 72 71 73 40: 136 type=118 (ANGLES) 72 71 74 40: 137 type=118 (ANGLES) 73 71 74 40: 138 type=118 (ANGLES) 71 74 75 40: 139 type=118 (ANGLES) 71 74 76 40: 140 type=120 (ANGLES) 71 74 77 40: 141 type=121 (ANGLES) 75 74 76 40: 142 type=118 (ANGLES) 75 74 77 40: 143 type=118 (ANGLES) 76 74 77 40: 144 type=118 (ANGLES) 74 77 78 40: 145 type=118 (ANGLES) 74 77 79 40: 146 type=117 (ANGLES) 74 77 80 40: 147 type=121 (ANGLES) 78 77 79 40: 148 type=116 (ANGLES) 78 77 80 40: 149 type=116 (ANGLES) 79 77 80 40: 150 type=134 (ANGLES) 77 80 81 40: 151 type=135 (ANGLES) 77 80 82 40: 152 type=133 (ANGLES) 81 80 82 40: 153 type=131 (ANGLES) 80 82 83 40: 154 type=131 (ANGLES) 80 82 86 40: 155 type=131 (ANGLES) 83 82 86 40: 156 type=133 (ANGLES) 82 83 84 40: 157 type=133 (ANGLES) 82 83 85 40: 158 type=133 (ANGLES) 84 83 85 40: 159 type=133 (ANGLES) 82 86 87 40: 160 type=133 (ANGLES) 82 86 88 40: 161 type=133 (ANGLES) 87 86 88 40: 162 type=122 (ANGLES) 69 89 90 40: 163 type=123 (ANGLES) 69 89 91 40: 164 type=124 (ANGLES) 90 89 91 40: 165 type=125 (ANGLES) 89 91 92 40: 166 type=126 (ANGLES) 89 91 93 40: 167 type=127 (ANGLES) 92 91 93 40: 168 type=116 (ANGLES) 91 93 94 40: 169 type=128 (ANGLES) 91 93 95 40: 170 type=129 (ANGLES) 91 93 100 40: 171 type=118 (ANGLES) 94 93 95 40: 172 type=116 (ANGLES) 94 93 100 40: 173 type=119 (ANGLES) 95 93 100 40: 174 type=118 (ANGLES) 93 95 96 40: 175 type=118 (ANGLES) 93 95 97 40: 176 type=136 (ANGLES) 93 95 98 40: 177 type=121 (ANGLES) 96 95 97 40: 178 type=116 (ANGLES) 96 95 98 40: 179 type=116 (ANGLES) 97 95 98 40: 180 type=137 (ANGLES) 95 98 99 40: 181 type=122 (ANGLES) 93 100 101 40: 182 type=123 (ANGLES) 93 100 102 40: 183 type=124 (ANGLES) 101 100 102 40: 184 type=125 (ANGLES) 100 102 103 40: 185 type=126 (ANGLES) 100 102 104 40: 186 type=127 (ANGLES) 103 102 104 40: 187 type=116 (ANGLES) 102 104 105 40: 188 type=128 (ANGLES) 102 104 106 40: 189 type=129 (ANGLES) 102 104 115 40: 190 type=118 (ANGLES) 105 104 106 40: 191 type=116 (ANGLES) 105 104 115 40: 192 type=119 (ANGLES) 106 104 115 40: 193 type=118 (ANGLES) 104 106 107 40: 194 type=118 (ANGLES) 104 106 108 40: 195 type=120 (ANGLES) 104 106 109 40: 196 type=121 (ANGLES) 107 106 108 40: 197 type=118 (ANGLES) 107 106 109 40: 198 type=118 (ANGLES) 108 106 109 40: 199 type=118 (ANGLES) 106 109 110 40: 200 type=118 (ANGLES) 106 109 111 40: 201 type=119 (ANGLES) 106 109 112 40: 202 type=121 (ANGLES) 110 109 111 40: 203 type=116 (ANGLES) 110 109 112 40: 204 type=116 (ANGLES) 111 109 112 40: 205 type=138 (ANGLES) 109 112 113 40: 206 type=138 (ANGLES) 109 112 114 40: 207 type=139 (ANGLES) 113 112 114 40: 208 type=122 (ANGLES) 104 115 116 40: 209 type=123 (ANGLES) 104 115 117 40: 210 type=124 (ANGLES) 116 115 117 40: 211 type=125 (ANGLES) 115 117 118 40: 212 type=126 (ANGLES) 115 117 119 40: 213 type=127 (ANGLES) 118 117 119 40: 214 type=116 (ANGLES) 117 119 120 40: 215 type=128 (ANGLES) 117 119 121 40: 216 type=129 (ANGLES) 117 119 134 40: 217 type=118 (ANGLES) 120 119 121 40: 218 type=116 (ANGLES) 120 119 134 40: 219 type=119 (ANGLES) 121 119 134 40: 220 type=118 (ANGLES) 119 121 122 40: 221 type=118 (ANGLES) 119 121 123 40: 222 type=120 (ANGLES) 119 121 124 40: 223 type=121 (ANGLES) 122 121 123 40: 224 type=118 (ANGLES) 122 121 124 40: 225 type=118 (ANGLES) 123 121 124 40: 226 type=118 (ANGLES) 121 124 125 40: 227 type=120 (ANGLES) 121 124 126 40: 228 type=120 (ANGLES) 121 124 130 40: 229 type=118 (ANGLES) 125 124 126 40: 230 type=118 (ANGLES) 125 124 130 40: 231 type=120 (ANGLES) 126 124 130 40: 232 type=118 (ANGLES) 124 126 127 40: 233 type=118 (ANGLES) 124 126 128 40: 234 type=118 (ANGLES) 124 126 129 40: 235 type=121 (ANGLES) 127 126 128 40: 236 type=121 (ANGLES) 127 126 129 40: 237 type=121 (ANGLES) 128 126 129 40: 238 type=118 (ANGLES) 124 130 131 40: 239 type=118 (ANGLES) 124 130 132 40: 240 type=118 (ANGLES) 124 130 133 40: 241 type=121 (ANGLES) 131 130 132 40: 242 type=121 (ANGLES) 131 130 133 40: 243 type=121 (ANGLES) 132 130 133 40: 244 type=122 (ANGLES) 119 134 135 40: 245 type=123 (ANGLES) 119 134 136 40: 246 type=124 (ANGLES) 135 134 136 40: 247 type=125 (ANGLES) 134 136 137 40: 248 type=126 (ANGLES) 134 136 138 40: 249 type=127 (ANGLES) 137 136 138 40: 250 type=116 (ANGLES) 136 138 139 40: 251 type=128 (ANGLES) 136 138 140 40: 252 type=129 (ANGLES) 136 138 144 40: 253 type=118 (ANGLES) 139 138 140 40: 254 type=116 (ANGLES) 139 138 144 40: 255 type=119 (ANGLES) 140 138 144 40: 256 type=118 (ANGLES) 138 140 141 40: 257 type=118 (ANGLES) 138 140 142 40: 258 type=118 (ANGLES) 138 140 143 40: 259 type=121 (ANGLES) 141 140 142 40: 260 type=121 (ANGLES) 141 140 143 40: 261 type=121 (ANGLES) 142 140 143 40: 262 type=122 (ANGLES) 138 144 145 40: 263 type=123 (ANGLES) 138 144 146 40: 264 type=124 (ANGLES) 145 144 146 40: 265 type=125 (ANGLES) 144 146 147 40: 266 type=126 (ANGLES) 144 146 148 40: 267 type=127 (ANGLES) 147 146 148 40: 268 type=116 (ANGLES) 146 148 149 40: 269 type=128 (ANGLES) 146 148 150 40: 270 type=129 (ANGLES) 146 148 154 40: 271 type=118 (ANGLES) 149 148 150 40: 272 type=116 (ANGLES) 149 148 154 40: 273 type=119 (ANGLES) 150 148 154 40: 274 type=118 (ANGLES) 148 150 151 40: 275 type=118 (ANGLES) 148 150 152 40: 276 type=118 (ANGLES) 148 150 153 40: 277 type=121 (ANGLES) 151 150 152 40: 278 type=121 (ANGLES) 151 150 153 40: 279 type=121 (ANGLES) 152 150 153 40: 280 type=122 (ANGLES) 148 154 155 40: G96Angle: 40: nr: 0 40: Restricted Angles: 40: nr: 0 40: Lin. Angle: 40: nr: 0 40: Bond-Cross: 40: nr: 0 40: BA-Cross: 40: nr: 0 40: U-B: 40: nr: 0 40: Quartic Angles: 40: nr: 0 40: Tab. Angles: 40: nr: 0 40: Proper Dih.: 40: nr: 145 40: iatoms: 40: 0 type=140 (PDIHS) 4 24 22 23 40: 1 type=141 (PDIHS) 22 26 24 25 40: 2 type=140 (PDIHS) 26 40 38 39 40: 3 type=141 (PDIHS) 38 42 40 41 40: 4 type=140 (PDIHS) 42 60 58 59 40: 5 type=142 (PDIHS) 44 47 50 48 40: 6 type=142 (PDIHS) 47 52 48 49 40: 7 type=142 (PDIHS) 47 54 50 51 40: 8 type=142 (PDIHS) 48 56 52 53 40: 9 type=142 (PDIHS) 50 56 54 55 40: 10 type=142 (PDIHS) 52 54 56 57 40: 11 type=141 (PDIHS) 58 62 60 61 40: 12 type=140 (PDIHS) 62 67 65 66 40: 13 type=141 (PDIHS) 65 69 67 68 40: 14 type=140 (PDIHS) 69 91 89 90 40: 15 type=141 (PDIHS) 77 82 80 81 40: 16 type=140 (PDIHS) 80 83 82 86 40: 17 type=141 (PDIHS) 82 84 83 85 40: 18 type=141 (PDIHS) 82 87 86 88 40: 19 type=141 (PDIHS) 89 93 91 92 40: 20 type=140 (PDIHS) 93 102 100 101 40: 21 type=141 (PDIHS) 100 104 102 103 40: 22 type=140 (PDIHS) 104 117 115 116 40: 23 type=140 (PDIHS) 109 113 112 114 40: 24 type=141 (PDIHS) 115 119 117 118 40: 25 type=140 (PDIHS) 119 136 134 135 40: 26 type=141 (PDIHS) 134 138 136 137 40: 27 type=140 (PDIHS) 138 146 144 145 40: 28 type=141 (PDIHS) 144 148 146 147 40: Ryckaert-Bell.: 40: nr: 1565 40: iatoms: 40: 0 type=143 (RBDIHS) 1 0 4 5 40: 1 type=144 (RBDIHS) 1 0 4 6 40: 2 type=144 (RBDIHS) 1 0 4 22 40: 3 type=143 (RBDIHS) 2 0 4 5 40: 4 type=144 (RBDIHS) 2 0 4 6 40: 5 type=144 (RBDIHS) 2 0 4 22 40: 6 type=143 (RBDIHS) 3 0 4 5 40: 7 type=144 (RBDIHS) 3 0 4 6 40: 8 type=144 (RBDIHS) 3 0 4 22 40: 9 type=145 (RBDIHS) 0 4 6 9 40: 10 type=146 (RBDIHS) 22 4 6 9 40: 11 type=147 (RBDIHS) 0 4 6 7 40: 12 type=147 (RBDIHS) 0 4 6 8 40: 13 type=148 (RBDIHS) 5 4 6 7 40: 14 type=148 (RBDIHS) 5 4 6 8 40: 15 type=148 (RBDIHS) 5 4 6 9 40: 16 type=149 (RBDIHS) 22 4 6 7 40: 17 type=149 (RBDIHS) 22 4 6 8 40: 18 type=150 (RBDIHS) 0 4 22 24 40: 19 type=151 (RBDIHS) 6 4 22 24 40: 20 type=148 (RBDIHS) 4 6 9 10 40: 21 type=148 (RBDIHS) 4 6 9 11 40: 22 type=152 (RBDIHS) 4 6 9 12 40: 23 type=148 (RBDIHS) 7 6 9 10 40: 24 type=148 (RBDIHS) 7 6 9 11 40: 25 type=148 (RBDIHS) 7 6 9 12 40: 26 type=148 (RBDIHS) 8 6 9 10 40: 27 type=148 (RBDIHS) 8 6 9 11 40: 28 type=148 (RBDIHS) 8 6 9 12 40: 29 type=148 (RBDIHS) 6 9 12 13 40: 30 type=148 (RBDIHS) 6 9 12 14 40: 31 type=152 (RBDIHS) 6 9 12 15 40: 32 type=148 (RBDIHS) 10 9 12 13 40: 33 type=148 (RBDIHS) 10 9 12 14 40: 34 type=148 (RBDIHS) 10 9 12 15 40: 35 type=148 (RBDIHS) 11 9 12 13 40: 36 type=148 (RBDIHS) 11 9 12 14 40: 37 type=148 (RBDIHS) 11 9 12 15 40: 38 type=148 (RBDIHS) 9 12 15 16 40: 39 type=148 (RBDIHS) 9 12 15 17 40: 40 type=153 (RBDIHS) 9 12 15 18 40: 41 type=148 (RBDIHS) 13 12 15 16 40: 42 type=148 (RBDIHS) 13 12 15 17 40: 43 type=154 (RBDIHS) 13 12 15 18 40: 44 type=148 (RBDIHS) 14 12 15 16 40: 45 type=148 (RBDIHS) 14 12 15 17 40: 46 type=154 (RBDIHS) 14 12 15 18 40: 47 type=144 (RBDIHS) 12 15 18 19 40: 48 type=144 (RBDIHS) 12 15 18 20 40: 49 type=144 (RBDIHS) 12 15 18 21 40: 50 type=143 (RBDIHS) 16 15 18 19 40: 51 type=143 (RBDIHS) 16 15 18 20 40: 52 type=143 (RBDIHS) 16 15 18 21 40: 53 type=143 (RBDIHS) 17 15 18 19 40: 54 type=143 (RBDIHS) 17 15 18 20 40: 55 type=143 (RBDIHS) 17 15 18 21 40: 56 type=155 (RBDIHS) 4 22 24 25 40: 57 type=156 (RBDIHS) 4 22 24 26 40: 58 type=155 (RBDIHS) 23 22 24 25 40: 59 type=157 (RBDIHS) 23 22 24 26 40: 60 type=158 (RBDIHS) 22 24 26 28 40: 61 type=159 (RBDIHS) 22 24 26 38 40: 62 type=160 (RBDIHS) 24 26 28 30 40: 63 type=160 (RBDIHS) 24 26 28 34 40: 64 type=161 (RBDIHS) 38 26 28 30 40: 65 type=161 (RBDIHS) 38 26 28 34 40: 66 type=147 (RBDIHS) 24 26 28 29 40: 67 type=148 (RBDIHS) 27 26 28 29 40: 68 type=148 (RBDIHS) 27 26 28 30 40: 69 type=148 (RBDIHS) 27 26 28 34 40: 70 type=149 (RBDIHS) 38 26 28 29 40: 71 type=150 (RBDIHS) 24 26 38 40 40: 72 type=151 (RBDIHS) 28 26 38 40 40: 73 type=148 (RBDIHS) 26 28 30 31 40: 74 type=148 (RBDIHS) 26 28 30 32 40: 75 type=148 (RBDIHS) 26 28 30 33 40: 76 type=148 (RBDIHS) 29 28 30 31 40: 77 type=148 (RBDIHS) 29 28 30 32 40: 78 type=148 (RBDIHS) 29 28 30 33 40: 79 type=148 (RBDIHS) 34 28 30 31 40: 80 type=148 (RBDIHS) 34 28 30 32 40: 81 type=148 (RBDIHS) 34 28 30 33 40: 82 type=148 (RBDIHS) 26 28 34 35 40: 83 type=148 (RBDIHS) 26 28 34 36 40: 84 type=148 (RBDIHS) 26 28 34 37 40: 85 type=148 (RBDIHS) 29 28 34 35 40: 86 type=148 (RBDIHS) 29 28 34 36 40: 87 type=148 (RBDIHS) 29 28 34 37 40: 88 type=148 (RBDIHS) 30 28 34 35 40: 89 type=148 (RBDIHS) 30 28 34 36 40: 90 type=148 (RBDIHS) 30 28 34 37 40: 91 type=155 (RBDIHS) 26 38 40 41 40: 92 type=156 (RBDIHS) 26 38 40 42 40: 93 type=155 (RBDIHS) 39 38 40 41 40: 94 type=157 (RBDIHS) 39 38 40 42 40: 95 type=158 (RBDIHS) 38 40 42 44 40: 96 type=159 (RBDIHS) 38 40 42 58 40: 97 type=147 (RBDIHS) 40 42 44 45 40: 98 type=147 (RBDIHS) 40 42 44 46 40: 99 type=162 (RBDIHS) 40 42 44 47 40: 100 type=148 (RBDIHS) 43 42 44 45 40: 101 type=148 (RBDIHS) 43 42 44 46 40: 102 type=163 (RBDIHS) 43 42 44 47 40: 103 type=149 (RBDIHS) 58 42 44 45 40: 104 type=149 (RBDIHS) 58 42 44 46 40: 105 type=164 (RBDIHS) 58 42 44 47 40: 106 type=150 (RBDIHS) 40 42 58 60 40: 107 type=151 (RBDIHS) 44 42 58 60 40: 108 type=165 (RBDIHS) 44 47 48 49 40: 109 type=165 (RBDIHS) 44 47 48 52 40: 110 type=165 (RBDIHS) 50 47 48 49 40: 111 type=165 (RBDIHS) 50 47 48 52 40: 112 type=165 (RBDIHS) 44 47 50 51 40: 113 type=165 (RBDIHS) 44 47 50 54 40: 114 type=165 (RBDIHS) 48 47 50 51 40: 115 type=165 (RBDIHS) 48 47 50 54 40: 116 type=165 (RBDIHS) 47 48 52 53 40: 117 type=165 (RBDIHS) 47 48 52 56 40: 118 type=165 (RBDIHS) 49 48 52 53 40: 119 type=165 (RBDIHS) 49 48 52 56 40: 120 type=165 (RBDIHS) 47 50 54 55 40: 121 type=165 (RBDIHS) 47 50 54 56 40: 122 type=165 (RBDIHS) 51 50 54 55 40: 123 type=165 (RBDIHS) 51 50 54 56 40: 124 type=165 (RBDIHS) 48 52 56 54 40: 125 type=165 (RBDIHS) 48 52 56 57 40: 126 type=165 (RBDIHS) 53 52 56 54 40: 127 type=165 (RBDIHS) 53 52 56 57 40: 128 type=165 (RBDIHS) 50 54 56 52 40: 129 type=165 (RBDIHS) 50 54 56 57 40: 130 type=165 (RBDIHS) 55 54 56 52 40: 131 type=165 (RBDIHS) 55 54 56 57 40: 132 type=155 (RBDIHS) 42 58 60 61 40: 133 type=156 (RBDIHS) 42 58 60 62 40: 134 type=155 (RBDIHS) 59 58 60 61 40: 135 type=157 (RBDIHS) 59 58 60 62 40: 136 type=159 (RBDIHS) 58 60 62 65 40: 137 type=150 (RBDIHS) 60 62 65 67 40: 138 type=155 (RBDIHS) 62 65 67 68 40: 139 type=156 (RBDIHS) 62 65 67 69 40: 140 type=155 (RBDIHS) 66 65 67 68 40: 141 type=157 (RBDIHS) 66 65 67 69 40: 142 type=158 (RBDIHS) 65 67 69 71 40: 143 type=159 (RBDIHS) 65 67 69 89 40: 144 type=166 (RBDIHS) 67 69 71 74 40: 145 type=167 (RBDIHS) 89 69 71 74 40: 146 type=147 (RBDIHS) 67 69 71 72 40: 147 type=147 (RBDIHS) 67 69 71 73 40: 148 type=148 (RBDIHS) 70 69 71 72 40: 149 type=148 (RBDIHS) 70 69 71 73 40: 150 type=148 (RBDIHS) 70 69 71 74 40: 151 type=149 (RBDIHS) 89 69 71 72 40: 152 type=149 (RBDIHS) 89 69 71 73 40: 153 type=150 (RBDIHS) 67 69 89 91 40: 154 type=151 (RBDIHS) 71 69 89 91 40: 155 type=148 (RBDIHS) 69 71 74 75 40: 156 type=148 (RBDIHS) 69 71 74 76 40: 157 type=152 (RBDIHS) 69 71 74 77 40: 158 type=148 (RBDIHS) 72 71 74 75 40: 159 type=148 (RBDIHS) 72 71 74 76 40: 160 type=148 (RBDIHS) 72 71 74 77 40: 161 type=148 (RBDIHS) 73 71 74 75 40: 162 type=148 (RBDIHS) 73 71 74 76 40: 163 type=148 (RBDIHS) 73 71 74 77 40: 164 type=148 (RBDIHS) 71 74 77 78 40: 165 type=148 (RBDIHS) 71 74 77 79 40: 166 type=153 (RBDIHS) 71 74 77 80 40: 167 type=148 (RBDIHS) 75 74 77 78 40: 168 type=148 (RBDIHS) 75 74 77 79 40: 169 type=168 (RBDIHS) 75 74 77 80 40: 170 type=148 (RBDIHS) 76 74 77 78 40: 171 type=148 (RBDIHS) 76 74 77 79 40: 172 type=168 (RBDIHS) 76 74 77 80 40: 173 type=169 (RBDIHS) 74 77 80 81 40: 174 type=170 (RBDIHS) 74 77 80 82 40: 175 type=171 (RBDIHS) 78 77 80 82 40: 176 type=171 (RBDIHS) 79 77 80 82 40: 177 type=172 (RBDIHS) 77 80 82 83 40: 178 type=172 (RBDIHS) 77 80 82 86 40: 179 type=173 (RBDIHS) 81 80 82 83 40: 180 type=173 (RBDIHS) 81 80 82 86 40: 181 type=173 (RBDIHS) 80 82 83 84 40: 182 type=173 (RBDIHS) 80 82 83 85 40: 183 type=173 (RBDIHS) 86 82 83 84 40: 184 type=173 (RBDIHS) 86 82 83 85 40: 185 type=173 (RBDIHS) 80 82 86 87 40: 186 type=173 (RBDIHS) 80 82 86 88 40: 187 type=173 (RBDIHS) 83 82 86 87 40: 188 type=173 (RBDIHS) 83 82 86 88 40: 189 type=155 (RBDIHS) 69 89 91 92 40: 190 type=156 (RBDIHS) 69 89 91 93 40: 191 type=155 (RBDIHS) 90 89 91 92 40: 192 type=157 (RBDIHS) 90 89 91 93 40: 193 type=158 (RBDIHS) 89 91 93 95 40: 194 type=159 (RBDIHS) 89 91 93 100 40: 195 type=174 (RBDIHS) 91 93 95 98 40: 196 type=175 (RBDIHS) 100 93 95 98 40: 197 type=147 (RBDIHS) 91 93 95 96 40: 198 type=147 (RBDIHS) 91 93 95 97 40: 199 type=148 (RBDIHS) 94 93 95 96 40: 200 type=148 (RBDIHS) 94 93 95 97 40: 201 type=176 (RBDIHS) 94 93 95 98 40: 202 type=149 (RBDIHS) 100 93 95 96 40: 203 type=149 (RBDIHS) 100 93 95 97 40: 204 type=150 (RBDIHS) 91 93 100 102 40: 205 type=151 (RBDIHS) 95 93 100 102 40: 206 type=177 (RBDIHS) 93 95 98 99 40: 207 type=178 (RBDIHS) 96 95 98 99 40: 208 type=178 (RBDIHS) 97 95 98 99 40: 209 type=155 (RBDIHS) 93 100 102 103 40: 210 type=156 (RBDIHS) 93 100 102 104 40: 211 type=155 (RBDIHS) 101 100 102 103 40: 212 type=157 (RBDIHS) 101 100 102 104 40: 213 type=158 (RBDIHS) 100 102 104 106 40: 214 type=159 (RBDIHS) 100 102 104 115 40: 215 type=179 (RBDIHS) 102 104 106 109 40: 216 type=180 (RBDIHS) 115 104 106 109 40: 217 type=147 (RBDIHS) 102 104 106 107 40: 218 type=147 (RBDIHS) 102 104 106 108 40: 219 type=148 (RBDIHS) 105 104 106 107 40: 220 type=148 (RBDIHS) 105 104 106 108 40: 221 type=148 (RBDIHS) 105 104 106 109 40: 222 type=149 (RBDIHS) 115 104 106 107 40: 223 type=149 (RBDIHS) 115 104 106 108 40: 224 type=150 (RBDIHS) 102 104 115 117 40: 225 type=151 (RBDIHS) 106 104 115 117 40: 226 type=148 (RBDIHS) 104 106 109 110 40: 227 type=148 (RBDIHS) 104 106 109 111 40: 228 type=181 (RBDIHS) 104 106 109 112 40: 229 type=148 (RBDIHS) 107 106 109 110 40: 230 type=148 (RBDIHS) 107 106 109 111 40: 231 type=182 (RBDIHS) 107 106 109 112 40: 232 type=148 (RBDIHS) 108 106 109 110 40: 233 type=148 (RBDIHS) 108 106 109 111 40: 234 type=182 (RBDIHS) 108 106 109 112 40: 235 type=183 (RBDIHS) 106 109 112 113 40: 236 type=183 (RBDIHS) 106 109 112 114 40: 237 type=155 (RBDIHS) 104 115 117 118 40: 238 type=156 (RBDIHS) 104 115 117 119 40: 239 type=155 (RBDIHS) 116 115 117 118 40: 240 type=157 (RBDIHS) 116 115 117 119 40: 241 type=158 (RBDIHS) 115 117 119 121 40: 242 type=159 (RBDIHS) 115 117 119 134 40: 243 type=184 (RBDIHS) 117 119 121 124 40: 244 type=185 (RBDIHS) 134 119 121 124 40: 245 type=147 (RBDIHS) 117 119 121 122 40: 246 type=147 (RBDIHS) 117 119 121 123 40: 247 type=148 (RBDIHS) 120 119 121 122 40: 248 type=148 (RBDIHS) 120 119 121 123 40: 249 type=148 (RBDIHS) 120 119 121 124 40: 250 type=149 (RBDIHS) 134 119 121 122 40: 251 type=149 (RBDIHS) 134 119 121 123 40: 252 type=150 (RBDIHS) 117 119 134 136 40: 253 type=151 (RBDIHS) 121 119 134 136 40: 254 type=148 (RBDIHS) 119 121 124 125 40: 255 type=152 (RBDIHS) 119 121 124 126 40: 256 type=152 (RBDIHS) 119 121 124 130 40: 257 type=148 (RBDIHS) 122 121 124 125 40: 258 type=148 (RBDIHS) 122 121 124 126 40: 259 type=148 (RBDIHS) 122 121 124 130 40: 260 type=148 (RBDIHS) 123 121 124 125 40: 261 type=148 (RBDIHS) 123 121 124 126 40: 262 type=148 (RBDIHS) 123 121 124 130 40: 263 type=148 (RBDIHS) 121 124 126 127 40: 264 type=148 (RBDIHS) 121 124 126 128 40: 265 type=148 (RBDIHS) 121 124 126 129 40: 266 type=148 (RBDIHS) 125 124 126 127 40: 267 type=148 (RBDIHS) 125 124 126 128 40: 268 type=148 (RBDIHS) 125 124 126 129 40: 269 type=148 (RBDIHS) 130 124 126 127 40: 270 type=148 (RBDIHS) 130 124 126 128 40: 271 type=148 (RBDIHS) 130 124 126 129 40: 272 type=148 (RBDIHS) 121 124 130 131 40: 273 type=148 (RBDIHS) 121 124 130 132 40: 274 type=148 (RBDIHS) 121 124 130 133 40: 275 type=148 (RBDIHS) 125 124 130 131 40: 276 type=148 (RBDIHS) 125 124 130 132 40: 277 type=148 (RBDIHS) 125 124 130 133 40: 278 type=148 (RBDIHS) 126 124 130 131 40: 279 type=148 (RBDIHS) 126 124 130 132 40: 280 type=148 (RBDIHS) 126 124 130 133 40: 281 type=155 (RBDIHS) 119 134 136 137 40: 282 type=156 (RBDIHS) 119 134 136 138 40: 283 type=155 (RBDIHS) 135 134 136 137 40: 284 type=157 (RBDIHS) 135 134 136 138 40: 285 type=158 (RBDIHS) 134 136 138 140 40: 286 type=159 (RBDIHS) 134 136 138 144 40: 287 type=147 (RBDIHS) 136 138 140 141 40: 288 type=147 (RBDIHS) 136 138 140 142 40: 289 type=147 (RBDIHS) 136 138 140 143 40: 290 type=148 (RBDIHS) 139 138 140 141 40: 291 type=148 (RBDIHS) 139 138 140 142 40: 292 type=148 (RBDIHS) 139 138 140 143 40: 293 type=149 (RBDIHS) 144 138 140 141 40: 294 type=149 (RBDIHS) 144 138 140 142 40: 295 type=149 (RBDIHS) 144 138 140 143 40: 296 type=150 (RBDIHS) 136 138 144 146 40: 297 type=151 (RBDIHS) 140 138 144 146 40: 298 type=155 (RBDIHS) 138 144 146 147 40: 299 type=156 (RBDIHS) 138 144 146 148 40: 300 type=155 (RBDIHS) 145 144 146 147 40: 301 type=157 (RBDIHS) 145 144 146 148 40: 302 type=158 (RBDIHS) 144 146 148 150 40: 303 type=159 (RBDIHS) 144 146 148 154 40: 304 type=147 (RBDIHS) 146 148 150 151 40: 305 type=147 (RBDIHS) 146 148 150 152 40: 306 type=147 (RBDIHS) 146 148 150 153 40: 307 type=148 (RBDIHS) 149 148 150 151 40: 308 type=148 (RBDIHS) 149 148 150 152 40: 309 type=148 (RBDIHS) 149 148 150 153 40: 310 type=149 (RBDIHS) 154 148 150 151 40: 311 type=149 (RBDIHS) 154 148 150 152 40: 312 type=149 (RBDIHS) 154 148 150 153 40: Restricted Dih.: 40: nr: 0 40: CBT Dih.: 40: nr: 0 40: Fourier Dih.: 40: nr: 0 40: Improper Dih.: 40: nr: 0 40: Improper Dih.: 40: nr: 0 40: Tab. Dih.: 40: nr: 0 40: CMAP Dih.: 40: nr: 0 40: GB 1-2 Pol. (unused): 40: nr: 0 40: GB 1-3 Pol. (unused): 40: nr: 0 40: GB 1-4 Pol. (unused): 40: nr: 0 40: GB Polarization (unused): 40: nr: 0 40: Nonpolar Sol. (unused): 40: nr: 0 40: LJ-14: 40: nr: 1197 40: iatoms: 40: 0 type=186 (LJ14) 0 7 40: 1 type=186 (LJ14) 0 8 40: 2 type=187 (LJ14) 0 9 40: 3 type=188 (LJ14) 0 23 40: 4 type=189 (LJ14) 0 24 40: 5 type=190 (LJ14) 1 5 40: 6 type=190 (LJ14) 1 6 40: 7 type=190 (LJ14) 1 22 40: 8 type=190 (LJ14) 2 5 40: 9 type=190 (LJ14) 2 6 40: 10 type=190 (LJ14) 2 22 40: 11 type=190 (LJ14) 3 5 40: 12 type=190 (LJ14) 3 6 40: 13 type=190 (LJ14) 3 22 40: 14 type=191 (LJ14) 4 10 40: 15 type=191 (LJ14) 4 11 40: 16 type=192 (LJ14) 4 12 40: 17 type=190 (LJ14) 4 25 40: 18 type=192 (LJ14) 4 26 40: 19 type=193 (LJ14) 5 7 40: 20 type=193 (LJ14) 5 8 40: 21 type=191 (LJ14) 5 9 40: 22 type=194 (LJ14) 5 23 40: 23 type=186 (LJ14) 5 24 40: 24 type=191 (LJ14) 6 13 40: 25 type=191 (LJ14) 6 14 40: 26 type=192 (LJ14) 6 15 40: 27 type=195 (LJ14) 6 23 40: 28 type=187 (LJ14) 6 24 40: 29 type=193 (LJ14) 7 10 40: 30 type=193 (LJ14) 7 11 40: 31 type=191 (LJ14) 7 12 40: 32 type=196 (LJ14) 7 22 40: 33 type=193 (LJ14) 8 10 40: 34 type=193 (LJ14) 8 11 40: 35 type=191 (LJ14) 8 12 40: 36 type=196 (LJ14) 8 22 40: 37 type=191 (LJ14) 9 16 40: 38 type=191 (LJ14) 9 17 40: 39 type=187 (LJ14) 9 18 40: 40 type=197 (LJ14) 9 22 40: 41 type=193 (LJ14) 10 13 40: 42 type=193 (LJ14) 10 14 40: 43 type=191 (LJ14) 10 15 40: 44 type=193 (LJ14) 11 13 40: 45 type=193 (LJ14) 11 14 40: 46 type=191 (LJ14) 11 15 40: 47 type=190 (LJ14) 12 19 40: 48 type=190 (LJ14) 12 20 40: 49 type=190 (LJ14) 12 21 40: 50 type=193 (LJ14) 13 16 40: 51 type=193 (LJ14) 13 17 40: 52 type=186 (LJ14) 13 18 40: 53 type=193 (LJ14) 14 16 40: 54 type=193 (LJ14) 14 17 40: 55 type=186 (LJ14) 14 18 40: 56 type=190 (LJ14) 16 19 40: 57 type=190 (LJ14) 16 20 40: 58 type=190 (LJ14) 16 21 40: 59 type=190 (LJ14) 17 19 40: 60 type=190 (LJ14) 17 20 40: 61 type=190 (LJ14) 17 21 40: 62 type=196 (LJ14) 22 27 40: 63 type=197 (LJ14) 22 28 40: 64 type=198 (LJ14) 22 38 40: 65 type=190 (LJ14) 23 25 40: 66 type=195 (LJ14) 23 26 40: 67 type=186 (LJ14) 24 29 40: 68 type=187 (LJ14) 24 30 40: 69 type=187 (LJ14) 24 34 40: 70 type=188 (LJ14) 24 39 40: 71 type=189 (LJ14) 24 40 40: 72 type=190 (LJ14) 25 27 40: 73 type=190 (LJ14) 25 28 40: 74 type=190 (LJ14) 25 38 40: 75 type=191 (LJ14) 26 31 40: 76 type=191 (LJ14) 26 32 40: 77 type=191 (LJ14) 26 33 40: 78 type=191 (LJ14) 26 35 40: 79 type=191 (LJ14) 26 36 40: 80 type=191 (LJ14) 26 37 40: 81 type=190 (LJ14) 26 41 40: 82 type=192 (LJ14) 26 42 40: 83 type=193 (LJ14) 27 29 40: 84 type=191 (LJ14) 27 30 40: 85 type=191 (LJ14) 27 34 40: 86 type=194 (LJ14) 27 39 40: 87 type=186 (LJ14) 27 40 40: 88 type=195 (LJ14) 28 39 40: 89 type=187 (LJ14) 28 40 40: 90 type=193 (LJ14) 29 31 40: 91 type=193 (LJ14) 29 32 40: 92 type=193 (LJ14) 29 33 40: 93 type=193 (LJ14) 29 35 40: 94 type=193 (LJ14) 29 36 40: 95 type=193 (LJ14) 29 37 40: 96 type=196 (LJ14) 29 38 40: 97 type=191 (LJ14) 30 35 40: 98 type=191 (LJ14) 30 36 40: 99 type=191 (LJ14) 30 37 40: 100 type=197 (LJ14) 30 38 40: 101 type=191 (LJ14) 31 34 40: 102 type=191 (LJ14) 32 34 40: 103 type=191 (LJ14) 33 34 40: 104 type=197 (LJ14) 34 38 40: 105 type=196 (LJ14) 38 43 40: 106 type=197 (LJ14) 38 44 40: 107 type=198 (LJ14) 38 58 40: 108 type=190 (LJ14) 39 41 40: 109 type=195 (LJ14) 39 42 40: 110 type=186 (LJ14) 40 45 40: 111 type=186 (LJ14) 40 46 40: 112 type=199 (LJ14) 40 47 40: 113 type=188 (LJ14) 40 59 40: 114 type=189 (LJ14) 40 60 40: 115 type=190 (LJ14) 41 43 40: 116 type=190 (LJ14) 41 44 40: 117 type=190 (LJ14) 41 58 40: 118 type=200 (LJ14) 42 48 40: 119 type=200 (LJ14) 42 50 40: 120 type=190 (LJ14) 42 61 40: 121 type=192 (LJ14) 42 62 40: 122 type=193 (LJ14) 43 45 40: 123 type=193 (LJ14) 43 46 40: 124 type=201 (LJ14) 43 47 40: 125 type=194 (LJ14) 43 59 40: 126 type=186 (LJ14) 43 60 40: 127 type=202 (LJ14) 44 49 40: 128 type=202 (LJ14) 44 51 40: 129 type=200 (LJ14) 44 52 40: 130 type=200 (LJ14) 44 54 40: 131 type=195 (LJ14) 44 59 40: 132 type=187 (LJ14) 44 60 40: 133 type=201 (LJ14) 45 48 40: 134 type=201 (LJ14) 45 50 40: 135 type=196 (LJ14) 45 58 40: 136 type=201 (LJ14) 46 48 40: 137 type=201 (LJ14) 46 50 40: 138 type=196 (LJ14) 46 58 40: 139 type=203 (LJ14) 47 53 40: 140 type=203 (LJ14) 47 55 40: 141 type=204 (LJ14) 47 56 40: 142 type=205 (LJ14) 47 58 40: 143 type=203 (LJ14) 48 51 40: 144 type=204 (LJ14) 48 54 40: 145 type=203 (LJ14) 48 57 40: 146 type=203 (LJ14) 49 50 40: 147 type=206 (LJ14) 49 53 40: 148 type=203 (LJ14) 49 56 40: 149 type=204 (LJ14) 50 52 40: 150 type=203 (LJ14) 50 57 40: 151 type=206 (LJ14) 51 55 40: 152 type=203 (LJ14) 51 56 40: 153 type=203 (LJ14) 52 55 40: 154 type=203 (LJ14) 53 54 40: 155 type=206 (LJ14) 53 57 40: 156 type=206 (LJ14) 55 57 40: 157 type=196 (LJ14) 58 63 40: 158 type=196 (LJ14) 58 64 40: 159 type=198 (LJ14) 58 65 40: 160 type=190 (LJ14) 59 61 40: 161 type=195 (LJ14) 59 62 40: 162 type=188 (LJ14) 60 66 40: 163 type=189 (LJ14) 60 67 40: 164 type=190 (LJ14) 61 63 40: 165 type=190 (LJ14) 61 64 40: 166 type=190 (LJ14) 61 65 40: 167 type=190 (LJ14) 62 68 40: 168 type=192 (LJ14) 62 69 40: 169 type=194 (LJ14) 63 66 40: 170 type=186 (LJ14) 63 67 40: 171 type=194 (LJ14) 64 66 40: 172 type=186 (LJ14) 64 67 40: 173 type=196 (LJ14) 65 70 40: 174 type=197 (LJ14) 65 71 40: 175 type=198 (LJ14) 65 89 40: 176 type=190 (LJ14) 66 68 40: 177 type=195 (LJ14) 66 69 40: 178 type=186 (LJ14) 67 72 40: 179 type=186 (LJ14) 67 73 40: 180 type=187 (LJ14) 67 74 40: 181 type=188 (LJ14) 67 90 40: 182 type=189 (LJ14) 67 91 40: 183 type=190 (LJ14) 68 70 40: 184 type=190 (LJ14) 68 71 40: 185 type=190 (LJ14) 68 89 40: 186 type=191 (LJ14) 69 75 40: 187 type=191 (LJ14) 69 76 40: 188 type=192 (LJ14) 69 77 40: 189 type=190 (LJ14) 69 92 40: 190 type=192 (LJ14) 69 93 40: 191 type=193 (LJ14) 70 72 40: 192 type=193 (LJ14) 70 73 40: 193 type=191 (LJ14) 70 74 40: 194 type=194 (LJ14) 70 90 40: 195 type=186 (LJ14) 70 91 40: 196 type=191 (LJ14) 71 78 40: 197 type=191 (LJ14) 71 79 40: 198 type=187 (LJ14) 71 80 40: 199 type=195 (LJ14) 71 90 40: 200 type=187 (LJ14) 71 91 40: 201 type=193 (LJ14) 72 75 40: 202 type=193 (LJ14) 72 76 40: 203 type=191 (LJ14) 72 77 40: 204 type=196 (LJ14) 72 89 40: 205 type=193 (LJ14) 73 75 40: 206 type=193 (LJ14) 73 76 40: 207 type=191 (LJ14) 73 77 40: 208 type=196 (LJ14) 73 89 40: 209 type=190 (LJ14) 74 81 40: 210 type=207 (LJ14) 74 82 40: 211 type=197 (LJ14) 74 89 40: 212 type=193 (LJ14) 75 78 40: 213 type=193 (LJ14) 75 79 40: 214 type=186 (LJ14) 75 80 40: 215 type=193 (LJ14) 76 78 40: 216 type=193 (LJ14) 76 79 40: 217 type=186 (LJ14) 76 80 40: 218 type=187 (LJ14) 77 83 40: 219 type=187 (LJ14) 77 86 40: 220 type=190 (LJ14) 78 81 40: 221 type=208 (LJ14) 78 82 40: 222 type=190 (LJ14) 79 81 40: 223 type=208 (LJ14) 79 82 40: 224 type=190 (LJ14) 80 84 40: 225 type=190 (LJ14) 80 85 40: 226 type=190 (LJ14) 80 87 40: 227 type=190 (LJ14) 80 88 40: 228 type=190 (LJ14) 81 83 40: 229 type=190 (LJ14) 81 86 40: 230 type=190 (LJ14) 83 87 40: 231 type=190 (LJ14) 83 88 40: 232 type=190 (LJ14) 84 86 40: 233 type=190 (LJ14) 85 86 40: 234 type=196 (LJ14) 89 94 40: 235 type=197 (LJ14) 89 95 40: 236 type=198 (LJ14) 89 100 40: 237 type=190 (LJ14) 90 92 40: 238 type=195 (LJ14) 90 93 40: 239 type=186 (LJ14) 91 96 40: 240 type=186 (LJ14) 91 97 40: 241 type=209 (LJ14) 91 98 40: 242 type=188 (LJ14) 91 101 40: 243 type=189 (LJ14) 91 102 40: 244 type=190 (LJ14) 92 94 40: 245 type=190 (LJ14) 92 95 40: 246 type=190 (LJ14) 92 100 40: 247 type=190 (LJ14) 93 99 40: 248 type=190 (LJ14) 93 103 40: 249 type=192 (LJ14) 93 104 40: 250 type=193 (LJ14) 94 96 40: 251 type=193 (LJ14) 94 97 40: 252 type=210 (LJ14) 94 98 40: 253 type=194 (LJ14) 94 101 40: 254 type=186 (LJ14) 94 102 40: 255 type=195 (LJ14) 95 101 40: 256 type=187 (LJ14) 95 102 40: 257 type=190 (LJ14) 96 99 40: 258 type=196 (LJ14) 96 100 40: 259 type=190 (LJ14) 97 99 40: 260 type=196 (LJ14) 97 100 40: 261 type=211 (LJ14) 98 100 40: 262 type=196 (LJ14) 100 105 40: 263 type=197 (LJ14) 100 106 40: 264 type=198 (LJ14) 100 115 40: 265 type=190 (LJ14) 101 103 40: 266 type=195 (LJ14) 101 104 40: 267 type=186 (LJ14) 102 107 40: 268 type=186 (LJ14) 102 108 40: 269 type=187 (LJ14) 102 109 40: 270 type=188 (LJ14) 102 116 40: 271 type=189 (LJ14) 102 117 40: 272 type=190 (LJ14) 103 105 40: 273 type=190 (LJ14) 103 106 40: 274 type=190 (LJ14) 103 115 40: 275 type=191 (LJ14) 104 110 40: 276 type=191 (LJ14) 104 111 40: 277 type=197 (LJ14) 104 112 40: 278 type=190 (LJ14) 104 118 40: 279 type=192 (LJ14) 104 119 40: 280 type=193 (LJ14) 105 107 40: 281 type=193 (LJ14) 105 108 40: 282 type=191 (LJ14) 105 109 40: 283 type=194 (LJ14) 105 116 40: 284 type=186 (LJ14) 105 117 40: 285 type=195 (LJ14) 106 113 40: 286 type=195 (LJ14) 106 114 40: 287 type=195 (LJ14) 106 116 40: 288 type=187 (LJ14) 106 117 40: 289 type=193 (LJ14) 107 110 40: 290 type=193 (LJ14) 107 111 40: 291 type=196 (LJ14) 107 112 40: 292 type=196 (LJ14) 107 115 40: 293 type=193 (LJ14) 108 110 40: 294 type=193 (LJ14) 108 111 40: 295 type=196 (LJ14) 108 112 40: 296 type=196 (LJ14) 108 115 40: 297 type=197 (LJ14) 109 115 40: 298 type=194 (LJ14) 110 113 40: 299 type=194 (LJ14) 110 114 40: 300 type=194 (LJ14) 111 113 40: 301 type=194 (LJ14) 111 114 40: 302 type=196 (LJ14) 115 120 40: 303 type=197 (LJ14) 115 121 40: 304 type=198 (LJ14) 115 134 40: 305 type=190 (LJ14) 116 118 40: 306 type=195 (LJ14) 116 119 40: 307 type=186 (LJ14) 117 122 40: 308 type=186 (LJ14) 117 123 40: 309 type=187 (LJ14) 117 124 40: 310 type=188 (LJ14) 117 135 40: 311 type=189 (LJ14) 117 136 40: 312 type=190 (LJ14) 118 120 40: 313 type=190 (LJ14) 118 121 40: 314 type=190 (LJ14) 118 134 40: 315 type=191 (LJ14) 119 125 40: 316 type=192 (LJ14) 119 126 40: 317 type=192 (LJ14) 119 130 40: 318 type=190 (LJ14) 119 137 40: 319 type=192 (LJ14) 119 138 40: 320 type=193 (LJ14) 120 122 40: 321 type=193 (LJ14) 120 123 40: 322 type=191 (LJ14) 120 124 40: 323 type=194 (LJ14) 120 135 40: 324 type=186 (LJ14) 120 136 40: 325 type=191 (LJ14) 121 127 40: 326 type=191 (LJ14) 121 128 40: 327 type=191 (LJ14) 121 129 40: 328 type=191 (LJ14) 121 131 40: 329 type=191 (LJ14) 121 132 40: 330 type=191 (LJ14) 121 133 40: 331 type=195 (LJ14) 121 135 40: 332 type=187 (LJ14) 121 136 40: 333 type=193 (LJ14) 122 125 40: 334 type=191 (LJ14) 122 126 40: 335 type=191 (LJ14) 122 130 40: 336 type=196 (LJ14) 122 134 40: 337 type=193 (LJ14) 123 125 40: 338 type=191 (LJ14) 123 126 40: 339 type=191 (LJ14) 123 130 40: 340 type=196 (LJ14) 123 134 40: 341 type=197 (LJ14) 124 134 40: 342 type=193 (LJ14) 125 127 40: 343 type=193 (LJ14) 125 128 40: 344 type=193 (LJ14) 125 129 40: 345 type=193 (LJ14) 125 131 40: 346 type=193 (LJ14) 125 132 40: 347 type=193 (LJ14) 125 133 40: 348 type=191 (LJ14) 126 131 40: 349 type=191 (LJ14) 126 132 40: 350 type=191 (LJ14) 126 133 40: 351 type=191 (LJ14) 127 130 40: 352 type=191 (LJ14) 128 130 40: 353 type=191 (LJ14) 129 130 40: 354 type=196 (LJ14) 134 139 40: 355 type=197 (LJ14) 134 140 40: 356 type=198 (LJ14) 134 144 40: 357 type=190 (LJ14) 135 137 40: 358 type=195 (LJ14) 135 138 40: 359 type=186 (LJ14) 136 141 40: 360 type=186 (LJ14) 136 142 40: 361 type=186 (LJ14) 136 143 40: 362 type=188 (LJ14) 136 145 40: 363 type=189 (LJ14) 136 146 40: 364 type=190 (LJ14) 137 139 40: 365 type=190 (LJ14) 137 140 40: 366 type=190 (LJ14) 137 144 40: 367 type=190 (LJ14) 138 147 40: 368 type=192 (LJ14) 138 148 40: 369 type=193 (LJ14) 139 141 40: 370 type=193 (LJ14) 139 142 40: 371 type=193 (LJ14) 139 143 40: 372 type=194 (LJ14) 139 145 40: 373 type=186 (LJ14) 139 146 40: 374 type=195 (LJ14) 140 145 40: 375 type=187 (LJ14) 140 146 40: 376 type=196 (LJ14) 141 144 40: 377 type=196 (LJ14) 142 144 40: 378 type=196 (LJ14) 143 144 40: 379 type=196 (LJ14) 144 149 40: 380 type=197 (LJ14) 144 150 40: 381 type=198 (LJ14) 144 154 40: 382 type=190 (LJ14) 145 147 40: 383 type=195 (LJ14) 145 148 40: 384 type=186 (LJ14) 146 151 40: 385 type=186 (LJ14) 146 152 40: 386 type=186 (LJ14) 146 153 40: 387 type=188 (LJ14) 146 155 40: 388 type=190 (LJ14) 147 149 40: 389 type=190 (LJ14) 147 150 40: 390 type=190 (LJ14) 147 154 40: 391 type=193 (LJ14) 149 151 40: 392 type=193 (LJ14) 149 152 40: 393 type=193 (LJ14) 149 153 40: 394 type=194 (LJ14) 149 155 40: 395 type=195 (LJ14) 150 155 40: 396 type=196 (LJ14) 151 154 40: 397 type=196 (LJ14) 152 154 40: 398 type=196 (LJ14) 153 154 40: Coulomb-14: 40: nr: 0 40: LJC-14 q: 40: nr: 0 40: LJC Pairs NB: 40: nr: 0 40: LJ (SR): 40: nr: 0 40: Buck.ham (SR): 40: nr: 0 40: LJ (unused): 40: nr: 0 40: B.ham (unused): 40: nr: 0 40: Disper. corr.: 40: nr: 0 40: Coulomb (SR): 40: nr: 0 40: Coul (unused): 40: nr: 0 40: RF excl.: 40: nr: 0 40: Coul. recip.: 40: nr: 0 40: LJ recip.: 40: nr: 0 40: DPD: 40: nr: 0 40: Polarization: 40: nr: 0 40: Water Pol.: 40: nr: 0 40: Thole Pol.: 40: nr: 0 40: Anharm. Pol.: 40: nr: 0 40: Position Rest.: 40: nr: 0 40: Flat-bottom posres: 40: nr: 0 40: Dis. Rest.: 40: nr: 0 40: D.R.Viol. (nm): 40: nr: 0 40: Orient. Rest.: 40: nr: 0 40: Ori. R. RMSD: 40: nr: 0 40: Angle Rest.: 40: nr: 0 40: Angle Rest. Z: 40: nr: 0 40: Dih. Rest.: 40: nr: 0 40: Dih. Rest. Viol.: 40: nr: 0 40: Constraint: 40: nr: 0 40: Constr. No Conn.: 40: nr: 0 40: Settle: 40: nr: 0 40: Virtual site 2: 40: nr: 0 40: Virtual site 2fd: 40: nr: 0 40: Virtual site 3: 40: nr: 0 40: Virtual site 3fd: 40: nr: 0 40: Virtual site 3fad: 40: nr: 0 40: Virtual site 3out: 40: nr: 0 40: Virtual site 4fd: 40: nr: 0 40: Virtual site 4fdn: 40: nr: 0 40: Virtual site N: 40: nr: 0 40: COM Pull En.: 40: nr: 0 40: Density fitting: 40: nr: 0 40: Quantum En.: 40: nr: 0 40: Potential: 40: nr: 0 40: Kinetic En.: 40: nr: 0 40: Total Energy: 40: nr: 0 40: Conserved En.: 40: nr: 0 40: Temperature: 40: nr: 0 40: Vir. Temp. (not used): 40: nr: 0 40: Pres. DC: 40: nr: 0 40: Pressure: 40: nr: 0 40: dH/dl constr.: 40: nr: 0 40: dVremain/dl: 40: nr: 0 40: dEkin/dl: 40: nr: 0 40: dVcoul/dl: 40: nr: 0 40: dVvdw/dl: 40: nr: 0 40: dVbonded/dl: 40: nr: 0 40: dVrestraint/dl: 40: nr: 0 40: dVtemperature/dl: 40: nr: 0 40: grp[T-Coupling ] nr=1, name=[ rest] 40: grp[Energy Mon. ] nr=1, name=[ rest] 40: grp[Acceleration] nr=1, name=[ rest] 40: grp[Freeze ] nr=1, name=[ rest] 40: grp[User1 ] nr=1, name=[ rest] 40: grp[User2 ] nr=1, name=[ rest] 40: grp[VCM ] nr=1, name=[ rest] 40: grp[Compressed X] nr=1, name=[ rest] 40: grp[Or. Res. Fit] nr=1, name=[ rest] 40: grp[QMMM ] nr=1, name=[ rest] 40: grpname (11): 40: grpname[0]={name="System"} 40: grpname[1]={name="Protein"} 40: grpname[2]={name="Protein-H"} 40: grpname[3]={name="C-alpha"} 40: grpname[4]={name="Backbone"} 40: grpname[5]={name="MainChain"} 40: grpname[6]={name="MainChain+Cb"} 40: grpname[7]={name="MainChain+H"} 40: grpname[8]={name="SideChain"} 40: grpname[9]={name="SideChain-H"} 40: grpname[10]={name="rest"} 40: groups T-Cou Energ Accel Freez User1 User2 VCM Compr Or. R QMMM 40: allocated 0 0 0 0 0 0 0 0 0 0 40: groupnr[ *] = 0 0 0 0 0 0 0 0 0 0 40: box (3x3): 40: box[ 0]={ 5.90620e+00, 0.00000e+00, 0.00000e+00} 40: box[ 1]={ 0.00000e+00, 6.84510e+00, 0.00000e+00} 40: box[ 2]={ 0.00000e+00, 0.00000e+00, 3.05170e+00} 40: box_rel (3x3): 40: box_rel[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: box_rel[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: box_rel[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: boxv (3x3): 40: boxv[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: boxv[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: boxv[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: pres_prev (3x3): 40: pres_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: pres_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: pres_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: svir_prev (3x3): 40: svir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: svir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: svir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: fvir_prev (3x3): 40: fvir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: fvir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: fvir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: nosehoover_xi: not available 40: x (156x3): 40: x[ 0]={ 3.53600e+00, 2.23400e+00, -1.19800e+00} 40: x[ 1]={ 3.61200e+00, 2.28800e+00, -1.23600e+00} 40: x[ 2]={ 3.47000e+00, 2.21400e+00, -1.27000e+00} 40: x[ 3]={ 3.49200e+00, 2.28600e+00, -1.12500e+00} 40: x[ 4]={ 3.58900e+00, 2.10700e+00, -1.14300e+00} 40: x[ 5]={ 3.63300e+00, 2.05500e+00, -1.21600e+00} 40: x[ 6]={ 3.68700e+00, 2.14400e+00, -1.03100e+00} 40: x[ 7]={ 3.76300e+00, 2.19500e+00, -1.07000e+00} 40: x[ 8]={ 3.63900e+00, 2.20100e+00, -9.64000e-01} 40: x[ 9]={ 3.74500e+00, 2.02500e+00, -9.56000e-01} 40: x[ 10]={ 3.67600e+00, 1.98900e+00, -8.94000e-01} 40: x[ 11]={ 3.77000e+00, 1.95400e+00, -1.02300e+00} 40: x[ 12]={ 3.86900e+00, 2.06500e+00, -8.77000e-01} 40: x[ 13]={ 3.94500e+00, 2.08300e+00, -9.40000e-01} 40: x[ 14]={ 3.84900e+00, 2.14700e+00, -8.24000e-01} 40: x[ 15]={ 3.90600e+00, 1.95100e+00, -7.84000e-01} 40: x[ 16]={ 3.84100e+00, 1.94600e+00, -7.08000e-01} 40: x[ 17]={ 3.90600e+00, 1.86400e+00, -8.33000e-01} 40: x[ 18]={ 4.04200e+00, 1.97700e+00, -7.30000e-01} 40: x[ 19]={ 4.06900e+00, 1.90300e+00, -6.68000e-01} 40: x[ 20]={ 4.10800e+00, 1.98200e+00, -8.06000e-01} 40: x[ 21]={ 4.04200e+00, 2.06400e+00, -6.80000e-01} 40: x[ 22]={ 3.47400e+00, 2.02600e+00, -1.08400e+00} 40: x[ 23]={ 3.39500e+00, 2.08100e+00, -1.00800e+00} 40: x[ 24]={ 3.47400e+00, 1.89600e+00, -1.10400e+00} 40: x[ 25]={ 3.53600e+00, 1.86000e+00, -1.17400e+00} 40: x[ 26]={ 3.39000e+00, 1.80000e+00, -1.03300e+00} 40: x[ 27]={ 3.31700e+00, 1.85200e+00, -9.90000e-01} 40: x[ 28]={ 3.31400e+00, 1.70300e+00, -1.12300e+00} 40: x[ 29]={ 3.38600e+00, 1.65200e+00, -1.17000e+00} 40: x[ 30]={ 3.22500e+00, 1.60800e+00, -1.04300e+00} 40: x[ 31]={ 3.17700e+00, 1.54700e+00, -1.10600e+00} 40: x[ 32]={ 3.28200e+00, 1.55500e+00, -9.81000e-01} 40: x[ 33]={ 3.15800e+00, 1.66100e+00, -9.91000e-01} 40: x[ 34]={ 3.22900e+00, 1.77100e+00, -1.22900e+00} 40: x[ 35]={ 3.18300e+00, 1.70200e+00, -1.28400e+00} 40: x[ 36]={ 3.16200e+00, 1.83000e+00, -1.18500e+00} 40: x[ 37]={ 3.28800e+00, 1.82700e+00, -1.28800e+00} 40: x[ 38]={ 3.48000e+00, 1.73100e+00, -9.29000e-01} 40: x[ 39]={ 3.57600e+00, 1.66100e+00, -9.66000e-01} 40: x[ 40]={ 3.44900e+00, 1.75500e+00, -8.04000e-01} 40: x[ 41]={ 3.37500e+00, 1.81900e+00, -7.84000e-01} 40: x[ 42]={ 3.51900e+00, 1.69000e+00, -6.92000e-01} 40: x[ 43]={ 3.61500e+00, 1.69700e+00, -7.17000e-01} 40: x[ 44]={ 3.49700e+00, 1.76300e+00, -5.59000e-01} 40: x[ 45]={ 3.40500e+00, 1.80200e+00, -5.58000e-01} 40: x[ 46]={ 3.50600e+00, 1.69800e+00, -4.84000e-01} 40: x[ 47]={ 3.59400e+00, 1.87400e+00, -5.38000e-01} 40: x[ 48]={ 3.56700e+00, 2.00500e+00, -5.80000e-01} 40: x[ 49]={ 3.48100e+00, 2.02500e+00, -6.27000e-01} 40: x[ 50]={ 3.70000e+00, 1.85600e+00, -4.47000e-01} 40: x[ 51]={ 3.71300e+00, 1.76600e+00, -4.05000e-01} 40: x[ 52]={ 3.65800e+00, 2.10800e+00, -5.57000e-01} 40: x[ 53]={ 3.64800e+00, 2.19500e+00, -6.04000e-01} 40: x[ 54]={ 3.78700e+00, 1.95900e+00, -4.16000e-01} 40: x[ 55]={ 3.86600e+00, 1.94200e+00, -3.57000e-01} 40: x[ 56]={ 3.76400e+00, 2.08700e+00, -4.67000e-01} 40: x[ 57]={ 3.82200e+00, 2.16400e+00, -4.39000e-01} 40: x[ 58]={ 3.47400e+00, 1.54400e+00, -6.77000e-01} 40: x[ 59]={ 3.35200e+00, 1.51600e+00, -6.86000e-01} 40: x[ 60]={ 3.57200e+00, 1.46400e+00, -6.33000e-01} 40: x[ 61]={ 3.66700e+00, 1.49500e+00, -6.32000e-01} 40: x[ 62]={ 3.53700e+00, 1.32800e+00, -5.87000e-01} 40: x[ 63]={ 3.46200e+00, 1.29200e+00, -6.43000e-01} 40: x[ 64]={ 3.61600e+00, 1.26800e+00, -5.94000e-01} 40: x[ 65]={ 3.49200e+00, 1.34200e+00, -4.42000e-01} 40: x[ 66]={ 3.53000e+00, 1.44000e+00, -3.78000e-01} 40: x[ 67]={ 3.40500e+00, 1.25400e+00, -3.97000e-01} 40: x[ 68]={ 3.37100e+00, 1.18400e+00, -4.60000e-01} 40: x[ 69]={ 3.35600e+00, 1.25400e+00, -2.59000e-01} 40: x[ 70]={ 3.29800e+00, 1.33400e+00, -2.52000e-01} 40: x[ 71]={ 3.27600e+00, 1.12600e+00, -2.33000e-01} 40: x[ 72]={ 3.20000e+00, 1.12200e+00, -2.97000e-01} 40: x[ 73]={ 3.33600e+00, 1.04700e+00, -2.47000e-01} 40: x[ 74]={ 3.22100e+00, 1.12000e+00, -9.20000e-02} 40: x[ 75]={ 3.29700e+00, 1.11700e+00, -2.70000e-02} 40: x[ 76]={ 3.16500e+00, 1.20100e+00, -7.50000e-02} 40: x[ 77]={ 3.13800e+00, 1.00000e+00, -7.20000e-02} 40: x[ 78]={ 3.10400e+00, 9.99000e-01, 2.20000e-02} 40: x[ 79]={ 3.06000e+00, 1.00500e+00, -1.35000e-01} 40: x[ 80]={ 3.20600e+00, 8.75000e-01, -9.60000e-02} 40: x[ 81]={ 3.20200e+00, 8.40000e-01, -1.89000e-01} 40: x[ 82]={ 3.27300e+00, 8.01000e-01, -1.00000e-02} 40: x[ 83]={ 3.28400e+00, 8.33000e-01, 1.19000e-01} 40: x[ 84]={ 3.23900e+00, 9.16000e-01, 1.53000e-01} 40: x[ 85]={ 3.33600e+00, 7.75000e-01, 1.81000e-01} 40: x[ 86]={ 3.32500e+00, 6.84000e-01, -5.30000e-02} 40: x[ 87]={ 3.31100e+00, 6.55000e-01, -1.47000e-01} 40: x[ 88]={ 3.37600e+00, 6.26000e-01, 1.00000e-02} 40: x[ 89]={ 3.46700e+00, 1.27300e+00, -1.56000e-01} 40: x[ 90]={ 3.46700e+00, 1.36500e+00, -7.00000e-02} 40: x[ 91]={ 3.56700e+00, 1.18500e+00, -1.61000e-01} 40: x[ 92]={ 3.56700e+00, 1.11600e+00, -2.33000e-01} 40: x[ 93]={ 3.67800e+00, 1.18700e+00, -6.50000e-02} 40: x[ 94]={ 3.63100e+00, 1.20200e+00, 2.20000e-02} 40: x[ 95]={ 3.74900e+00, 1.05300e+00, -6.20000e-02} 40: x[ 96]={ 3.77000e+00, 1.03400e+00, -1.58000e-01} 40: x[ 97]={ 3.83400e+00, 1.07200e+00, -1.30000e-02} 40: x[ 98]={ 3.65400e+00, 9.20000e-01, 1.40000e-02} 40: x[ 99]={ 3.70750e+00, 8.35500e-01, 1.20000e-02} 40: x[ 100]={ 3.77500e+00, 1.30500e+00, -7.80000e-02} 40: x[ 101]={ 3.81500e+00, 1.36100e+00, 2.60000e-02} 40: x[ 102]={ 3.78600e+00, 1.34800e+00, -2.02000e-01} 40: x[ 103]={ 3.74000e+00, 1.30000e+00, -2.76000e-01} 40: x[ 104]={ 3.86800e+00, 1.46900e+00, -2.31000e-01} 40: x[ 105]={ 3.96000e+00, 1.45500e+00, -1.93000e-01} 40: x[ 106]={ 3.87800e+00, 1.48500e+00, -3.82000e-01} 40: x[ 107]={ 3.92300e+00, 1.40200e+00, -4.17000e-01} 40: x[ 108]={ 3.78500e+00, 1.48900e+00, -4.17000e-01} 40: x[ 109]={ 3.95400e+00, 1.60500e+00, -4.38000e-01} 40: x[ 110]={ 3.91300e+00, 1.68700e+00, -3.99000e-01} 40: x[ 111]={ 4.04900e+00, 1.59800e+00, -4.07000e-01} 40: x[ 112]={ 3.95800e+00, 1.62400e+00, -5.87000e-01} 40: x[ 113]={ 3.86700e+00, 1.56400e+00, -6.49000e-01} 40: x[ 114]={ 4.04200e+00, 1.69500e+00, -6.38000e-01} 40: x[ 115]={ 3.80500e+00, 1.59300e+00, -1.66000e-01} 40: x[ 116]={ 3.87400e+00, 1.67300e+00, -1.01000e-01} 40: x[ 117]={ 3.67400e+00, 1.60500e+00, -1.82000e-01} 40: x[ 118]={ 3.62600e+00, 1.53500e+00, -2.35000e-01} 40: x[ 119]={ 3.59600e+00, 1.71600e+00, -1.25000e-01} 40: x[ 120]={ 3.64000e+00, 1.80100e+00, -1.56000e-01} 40: x[ 121]={ 3.45300e+00, 1.71700e+00, -1.81000e-01} 40: x[ 122]={ 3.45700e+00, 1.72200e+00, -2.81000e-01} 40: x[ 123]={ 3.40600e+00, 1.63300e+00, -1.53000e-01} 40: x[ 124]={ 3.37200e+00, 1.83500e+00, -1.31000e-01} 40: x[ 125]={ 3.37800e+00, 1.84200e+00, -3.10000e-02} 40: x[ 126]={ 3.43000e+00, 1.96600e+00, -1.84000e-01} 40: x[ 127]={ 3.37600e+00, 2.04300e+00, -1.50000e-01} 40: x[ 128]={ 3.52400e+00, 1.97500e+00, -1.53000e-01} 40: x[ 129]={ 3.42700e+00, 1.96500e+00, -2.84000e-01} 40: x[ 130]={ 3.22500e+00, 1.81400e+00, -1.60000e-01} 40: x[ 131]={ 3.17200e+00, 1.89300e+00, -1.26000e-01} 40: x[ 132]={ 3.21100e+00, 1.80500e+00, -2.58000e-01} 40: x[ 133]={ 3.19300e+00, 1.73100e+00, -1.14000e-01} 40: x[ 134]={ 3.60500e+00, 1.71300e+00, 2.70000e-02} 40: x[ 135]={ 3.61600e+00, 1.81700e+00, 9.20000e-02} 40: x[ 136]={ 3.57500e+00, 1.59800e+00, 8.30000e-02} 40: x[ 137]={ 3.54600e+00, 1.52200e+00, 2.40000e-02} 40: x[ 138]={ 3.58400e+00, 1.57600e+00, 2.28000e-01} 40: x[ 139]={ 3.50800e+00, 1.62600e+00, 2.69000e-01} 40: x[ 140]={ 3.56600e+00, 1.42900e+00, 2.62000e-01} 40: x[ 141]={ 3.57200e+00, 1.41600e+00, 3.61000e-01} 40: x[ 142]={ 3.47600e+00, 1.39800e+00, 2.30000e-01} 40: x[ 143]={ 3.63700e+00, 1.37500e+00, 2.18000e-01} 40: x[ 144]={ 3.71400e+00, 1.63100e+00, 2.84000e-01} 40: x[ 145]={ 3.71500e+00, 1.69800e+00, 3.90000e-01} 40: x[ 146]={ 3.82700e+00, 1.59800e+00, 2.20000e-01} 40: x[ 147]={ 3.82000e+00, 1.53900e+00, 1.40000e-01} 40: x[ 148]={ 3.96100e+00, 1.64300e+00, 2.62000e-01} 40: x[ 149]={ 3.96900e+00, 1.61900e+00, 3.58000e-01} 40: x[ 150]={ 4.07100e+00, 1.57100e+00, 1.84000e-01} 40: x[ 151]={ 4.16000e+00, 1.60300e+00, 2.15000e-01} 40: x[ 152]={ 4.06400e+00, 1.47200e+00, 2.01000e-01} 40: x[ 153]={ 4.06000e+00, 1.58900e+00, 8.60000e-02} 40: x[ 154]={ 3.97400e+00, 1.79400e+00, 2.46000e-01} 40: x[ 155]={ 4.01900e+00, 1.85000e+00, 3.47000e-01} 40: v (156x3): 40: v[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 3]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 4]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 5]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 6]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 7]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 8]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 9]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 10]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 11]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 12]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 13]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 14]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 15]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 16]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 17]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 18]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 19]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 20]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 21]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 22]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 23]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 24]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 25]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 26]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 27]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 28]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 29]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 30]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 31]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 32]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 33]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 34]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 35]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 36]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 37]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 38]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 39]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 40]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 41]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 42]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 43]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 44]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 45]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 46]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 47]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 48]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 49]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 50]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 51]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 52]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 53]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 54]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 55]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 56]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 57]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 58]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 59]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 60]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 61]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 62]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 63]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 64]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 65]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 66]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 67]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 68]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 69]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 70]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 71]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 72]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 73]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 74]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 75]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 76]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 77]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 78]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 79]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 80]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 81]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 82]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 83]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 84]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 85]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 86]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 87]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 88]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 89]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 90]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 91]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 92]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 93]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 94]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 95]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 96]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 97]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 98]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 99]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 100]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 101]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 102]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 103]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 104]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 105]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 106]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 107]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 108]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 109]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 110]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 111]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 112]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 113]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 114]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 115]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 116]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 117]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 118]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 119]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 120]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 121]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 122]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 123]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 124]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 125]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 126]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 127]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 128]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 129]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 130]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 131]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 132]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 133]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 134]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 135]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 136]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 137]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 138]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 139]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 140]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 141]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 142]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 143]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 144]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 145]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 146]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 147]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 148]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 149]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 150]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 151]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 152]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 153]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 154]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 155]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: Group statistics 40: T-Coupling : 156 (total 156 atoms) 40: Energy Mon. : 156 (total 156 atoms) 40: Acceleration: 156 (total 156 atoms) 40: Freeze : 156 (total 156 atoms) 40: User1 : 156 (total 156 atoms) 40: User2 : 156 (total 156 atoms) 40: VCM : 156 (total 156 atoms) 40: Compressed X: 156 (total 156 atoms) 40: Or. Res. Fit: 156 (total 156 atoms) 40: QMMM : 156 (total 156 atoms) 40: [ OK ] DumpTest.WorksWithTpr (7 ms) 40: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 40: Reading file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 40: Reading file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 40: [ OK ] DumpTest.WorksWithTprAndMdpWriting (3 ms) 40: [----------] 2 tests from DumpTest (10 ms total) 40: 40: [----------] 4 tests from ReportMethodsTest 40: 40: NOTE 1 [file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 40: For a correct single-point energy evaluation with nsteps = 0, use 40: continuation = yes to avoid constraining the input coordinates. 40: 40: Setting the LD random seed to 2083120498 40: Generated 330891 of the 330891 non-bonded parameter combinations 40: Generating 1-4 interactions: fudge = 0.5 40: Generated 330891 of the 330891 1-4 parameter combinations 40: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 40: 40: NOTE 2 [file lysozyme.top, line 1465]: 40: System has non-zero total charge: 2.000000 40: Total charge should normally be an integer. See 40: http://www.gromacs.org/Documentation/Floating_Point_Arithmetic 40: for discussion on how close it should be to an integer. 40: 40: 40: 40: Number of degrees of freedom in T-Coupling group rest is 465.00 40: 40: NOTE 3 [file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 40: NVE simulation with an initial temperature of zero: will use a Verlet 40: buffer of 10%. Check your energy drift! 40: 40: 40: NOTE 4 [file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 40: You are using a plain Coulomb cut-off, which might produce artifacts. 40: You might want to consider using PME electrostatics. 40: 40: 40: 40: There were 4 notes 40: Analysing residue names: 40: There are: 10 Protein residues 40: Analysing Protein... 40: This run will generate roughly 0 Mb of data 40: [ RUN ] ReportMethodsTest.WritesCorrectHeadersFormated 40: [ OK ] ReportMethodsTest.WritesCorrectHeadersFormated (0 ms) 40: [ RUN ] ReportMethodsTest.WritesCorrectHeadersUnformatted 40: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 40: [ RUN ] ReportMethodsTest.WritesCorrectInformation 40: Reading file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 40: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 40: [ RUN ] ReportMethodsTest.ToolEndToEndTest 40: Reading file /<>/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 40: section: Methods 40: subsection: Simulation system 40: A system of 1 molecules (156 atoms) was simulated. 40: 40: subsection: Simulation settings 40: A total of 0 ns were simulated with a time step of 1 fs. 40: Neighbor searching was performed every 10 steps. 40: The Cut-off algorithm was used for electrostatic interactions. 40: with a cut-off of 1 nm. 40: A single cut-off of 1.1 nm was used for Van der Waals interactions. 40: [ OK ] ReportMethodsTest.ToolEndToEndTest (1 ms) 40: [----------] 4 tests from ReportMethodsTest (1 ms total) 40: 40: [----------] 6 tests from NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/0 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: trr version: GMX_trn_file (single precision) 40: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/0 (2 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/1 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 40: -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/1 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/2 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/2 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/3 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frames from gro file '', 6 atoms. 40: Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 40: -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/3 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/4 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 40: -> frame 0 time 0.000 't= 0.00000', 6 atoms 40: Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/4 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/5 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/5 (1 ms) 40: [----------] 6 tests from NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset (8 ms total) 40: 40: [----------] 6 tests from NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/0 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/0 (0 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/1 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 40: -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/1 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/2 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/2 (0 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/3 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frames from gro file '', 6 atoms. 40: Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 40: -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/3 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/4 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 40: -> frame 0 time 0.000 't= 0.00000', 6 atoms 40: Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/4 (0 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/5 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/5 (1 ms) 40: [----------] 6 tests from NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile (3 ms total) 40: 40: [----------] Global test environment tear-down 40: [==========] 18 tests from 4 test cases ran. (628 ms total) 40: [ PASSED ] 18 tests. 40/52 Test #40: ToolUnitTests ....................... Passed 0.64 sec test 41 Start 41: FileIOTests 41: Test command: /<>/build/basic/bin/fileio-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/FileIOTests.xml" 41: Test timeout computed to be: 30 41: [==========] Running 33 tests from 8 test cases. 41: [----------] Global test environment set-up. 41: [----------] 2 tests from FileMD5Test 41: [ RUN ] FileMD5Test.CanComputeMD5 41: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 41: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 41: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) 41: [----------] 2 tests from FileMD5Test (1 ms total) 41: 41: [----------] 3 tests from MrcSerializer 41: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 41: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 41: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize 41: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 41: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 41: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (1 ms) 41: [----------] 3 tests from MrcSerializer (1 ms total) 41: 41: [----------] 4 tests from MrcDensityMap 41: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 41: [ OK ] MrcDensityMap.RoundTripIsIdempotent (0 ms) 41: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent 41: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (1 ms) 41: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 41: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 41: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 41: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 41: [----------] 4 tests from MrcDensityMap (2 ms total) 41: 41: [----------] 8 tests from MrcDensityMapHeaderTest 41: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader 41: [ OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsCorrect 41: [ OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid 41: [ OK ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven 41: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined 41: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues 41: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectExtents 41: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.IsSane 41: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) 41: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 41: 41: [----------] 9 tests from ReadTest 41: [ RUN ] ReadTest.get_eint_ReadsInteger 41: [ OK ] ReadTest.get_eint_ReadsInteger (0 ms) 41: [ RUN ] ReadTest.get_eint_WarnsAboutFloat 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side '0.8' for parameter 'test' in parameter file is not an 41: integer value 41: 41: 41: [ OK ] ReadTest.get_eint_WarnsAboutFloat (0 ms) 41: [ RUN ] ReadTest.get_eint_WarnsAboutString 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side 'hello' for parameter 'test' in parameter file is not an 41: integer value 41: 41: 41: [ OK ] ReadTest.get_eint_WarnsAboutString (0 ms) 41: [ RUN ] ReadTest.get_eint64_ReadsInteger 41: [ OK ] ReadTest.get_eint64_ReadsInteger (0 ms) 41: [ RUN ] ReadTest.get_eint64_WarnsAboutFloat 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side '0.8' for parameter 'test' in parameter file is not an 41: integer value 41: 41: 41: [ OK ] ReadTest.get_eint64_WarnsAboutFloat (0 ms) 41: [ RUN ] ReadTest.get_eint64_WarnsAboutString 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side 'hello' for parameter 'test' in parameter file is not an 41: integer value 41: 41: 41: [ OK ] ReadTest.get_eint64_WarnsAboutString (0 ms) 41: [ RUN ] ReadTest.get_ereal_ReadsInteger 41: [ OK ] ReadTest.get_ereal_ReadsInteger (0 ms) 41: [ RUN ] ReadTest.get_ereal_ReadsFloat 41: [ OK ] ReadTest.get_ereal_ReadsFloat (0 ms) 41: [ RUN ] ReadTest.get_ereal_WarnsAboutString 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side 'hello' for parameter 'test' in parameter file is not a 41: real value 41: 41: 41: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 41: [----------] 9 tests from ReadTest (0 ms total) 41: 41: [----------] 1 test from FileIOXdrSerializerTest 41: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect 41: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) 41: [----------] 1 test from FileIOXdrSerializerTest (1 ms total) 41: 41: [----------] 2 tests from TngTest 41: [ RUN ] TngTest.CanOpenTngFile 41: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 41: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 41: [ OK ] TngTest.CanOpenTngFile (0 ms) 41: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal 41: [ OK ] TngTest.CloseBeforeOpenIsNotFatal (0 ms) 41: [----------] 2 tests from TngTest (0 ms total) 41: 41: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 41: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 41: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (1 ms) 41: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 41: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 41: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 41: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (1 ms) 41: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 41: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (1 ms) 41: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (3 ms total) 41: 41: [----------] Global test environment tear-down 41: [==========] 33 tests from 8 test cases ran. (8 ms total) 41: [ PASSED ] 33 tests. 41/52 Test #41: FileIOTests ......................... Passed 0.02 sec test 42 Start 42: SelectionUnitTests 42: Test command: /<>/build/basic/bin/selection-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/SelectionUnitTests.xml" 42: Test timeout computed to be: 30 42: [==========] Running 192 tests from 11 test cases. 42: [----------] Global test environment set-up. 42: [----------] 1 test from IndexGroupTest 42: [ RUN ] IndexGroupTest.RemovesDuplicates 42: [ OK ] IndexGroupTest.RemovesDuplicates (0 ms) 42: [----------] 1 test from IndexGroupTest (0 ms total) 42: 42: [----------] 15 tests from IndexBlockTest 42: [ RUN ] IndexBlockTest.CreatesUnknownBlock 42: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 42: [ RUN ] IndexBlockTest.CreatesAtomBlock 42: [ OK ] IndexBlockTest.CreatesAtomBlock (1 ms) 42: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 42: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 42: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 42: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 42: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 42: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 42: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 42: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (1 ms) 42: [ RUN ] IndexBlockTest.CreatesSingleBlock 42: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 42: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 42: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive 42: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 42: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) 42: [----------] 15 tests from IndexBlockTest (2 ms total) 42: 42: [----------] 11 tests from IndexMapTest 42: [ RUN ] IndexMapTest.InitializesAtomBlock 42: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 42: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (1 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 42: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 42: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 42: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 42: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (1 ms) 42: [ RUN ] IndexMapTest.InitializesMoleculeBlock 42: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 42: [ RUN ] IndexMapTest.MapsSingleBlock 42: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 42: [ RUN ] IndexMapTest.MapsResidueBlocks 42: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 42: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 42: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (1 ms) 42: [ RUN ] IndexMapTest.HandlesMultipleRequests 42: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) 42: [----------] 11 tests from IndexMapTest (3 ms total) 42: 42: [----------] 3 tests from IndexGroupsAndNamesTest 42: [ RUN ] IndexGroupsAndNamesTest.containsNames 42: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 42: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing 42: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (1 ms) 42: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 42: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (0 ms) 42: [----------] 3 tests from IndexGroupsAndNamesTest (1 ms total) 42: 42: [----------] 15 tests from NeighborhoodSearchTest 42: [ RUN ] NeighborhoodSearchTest.SimpleSearch 42: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 42: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 42: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchBox 42: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 42: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 42: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 42: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 42: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 42: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 42: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch 42: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms) 42: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 42: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 42: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC 42: [ OK ] NeighborhoodSearchTest.HandlesNoPBC (0 ms) 42: [ RUN ] NeighborhoodSearchTest.HandlesNullPBC 42: [ OK ] NeighborhoodSearchTest.HandlesNullPBC (0 ms) 42: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 42: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 42: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions 42: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 42: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) 42: [----------] 15 tests from NeighborhoodSearchTest (62 ms total) 42: 42: [----------] 12 tests from PositionCalculationTest 42: [ RUN ] PositionCalculationTest.ComputesAtomPositions 42: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 42: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (1 ms) 42: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 42: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 42: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 42: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 42: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 42: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (1 ms) 42: [ RUN ] PositionCalculationTest.ComputesPositionMask 42: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 42: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 42: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 42: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 42: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 42: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 42: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 42: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 42: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (1 ms) 42: [----------] 12 tests from PositionCalculationTest (3 ms total) 42: 42: [----------] 29 tests from SelectionCollectionTest 42: [ RUN ] SelectionCollectionTest.HandlesNoSelections 42: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 42: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 42: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 42: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (1 ms) 42: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 42: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 42: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 42: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 42: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (1 ms) 42: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 42: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 42: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 42: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 42: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (1 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 42: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 42: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 42: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 42: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (1 ms) 42: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 42: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 42: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 42: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 42: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (1 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 42: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 42: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 42: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 42: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 42: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (1 ms) 42: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 42: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 42: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 42: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 42: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (1 ms) 42: [----------] 29 tests from SelectionCollectionTest (7 ms total) 42: 42: [----------] 14 tests from SelectionCollectionInteractiveTest 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 42: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 42: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 42: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (1 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 42: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 42: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 42: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (1 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 42: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 42: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 42: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (1 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 42: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 42: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 42: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 42: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (1 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 42: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) 42: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 42: 42: [----------] 66 tests from SelectionCollectionDataTest 42: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 42: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 42: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesResnr 42: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 42: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 42: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 42: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 42: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 42: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesChain 42: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesMass 42: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesCharge 42: [ OK ] SelectionCollectionDataTest.HandlesCharge (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 42: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 42: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 42: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBeta 42: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesResname 42: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 42: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 42: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 42: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 42: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 42: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 42: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 42: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 42: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 42: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 42: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 42: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 42: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 42: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 42: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 42: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 42: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 42: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 42: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 42: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 42: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 42: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 42: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 42: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 42: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 42: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 42: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 42: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 42: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 42: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 42: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 42: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 42: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 42: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 42: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 42: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 42: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 42: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 42: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 42: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 42: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 42: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 42: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 42: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 42: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 42: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 42: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 42: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 42: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 42: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 42: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 42: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 42: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 42: [----------] 66 tests from SelectionCollectionDataTest (34 ms total) 42: 42: [----------] 17 tests from SelectionOptionTest 42: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 42: [ OK ] SelectionOptionTest.ParsesSimpleSelection (1 ms) 42: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 42: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 42: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 42: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 42: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 42: [ RUN ] SelectionOptionTest.ChecksEmptySelections 42: [ OK ] SelectionOptionTest.ChecksEmptySelections (1 ms) 42: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections 42: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooManySelections 42: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 42: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 42: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesAdjuster 42: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster 42: [ OK ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster (1 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster 42: [ OK ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster 42: [ OK ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 42: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 42: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 42: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 42: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (1 ms) 42: [----------] 17 tests from SelectionOptionTest (4 ms total) 42: 42: [----------] 9 tests from SelectionFileOptionTest 42: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile 42: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 42: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile 42: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 42: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (1 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 42: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 42: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) 42: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 42: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 42: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 42: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 42: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 42: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (1 ms) 42: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 42: 42: [----------] Global test environment tear-down 42: [==========] 192 tests from 11 test cases ran. (122 ms total) 42: [ PASSED ] 192 tests. 42/52 Test #42: SelectionUnitTests .................. Passed 0.13 sec test 43 Start 43: MdrunTests 43: Test command: /<>/build/basic/bin/mdrun-test "-ntomp" "2" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MdrunTests.xml" 43: Test timeout computed to be: 600 43: [==========] Running 77 tests from 22 test cases. 43: [----------] Global test environment set-up. 43: [----------] 4 tests from DensityFittingTest 43: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 43: Setting the LD random seed to -837970652 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group rest is 33.00 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: 43: Steepest Descents: 43: Tolerance (Fmax) = 1.00000e+01 43: Number of steps = 2 43: 43: Energy minimization reached the maximum number of steps before the forces 43: reached the requested precision Fmax < 10. 43: 43: writing lowest energy coordinates. 43: 43: Steepest Descents did not converge to Fmax < 10 in 3 steps. 43: Potential Energy = -3.8565400e+03 43: Maximum force = 2.8846870e+03 on atom 3 43: Norm of force = 1.0754448e+03 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 This run will generate roughly 0 Mb of data 43: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (16 ms) 43: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 43: Setting the LD random seed to -513894591 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group rest is 33.00 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: 43: Steepest Descents: 43: Tolerance (Fmax) = 1.00000e+01 43: Number of steps = 2 43: 43: Energy minimization reached the maximum number of steps before the forces 43: reached the requested precision Fmax < 10. 43: 43: writing lowest energy coordinates. 43: 43: Steepest Descents did not converge to Fmax < 10 in 3 steps. 43: Potential Energy = -2.7138666e+04 43: Maximum force = 4.3409717e+03 on atom 2 43: Norm of force = 1.2549793e+03 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 This run will generate roughly 0 Mb of data 43: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) 43: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 43: 43: [WARNING] /<>/src/external/googletest/googletest/src/gtest-death-test.cc:836:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. 43: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) 43: [ RUN ] DensityFittingTest.CheckpointWorks 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (2) 43: 43: Setting the LD random seed to 1604428173 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group rest is 33.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 83.512 0.287 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 43: Can not increase nstlist because an NVE ensemble is used 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 6 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.003 0.002 196.1 43: (ns/day) (hour/ns) 43: Performance: 286.292 0.084 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (10 ms) 43: [----------] 4 tests from DensityFittingTest (34 ms total) 43: 43: [----------] 3 tests from GromppTest 43: [ RUN ] GromppTest.EmptyMdpFileWorks 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -2029351348 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 12.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.061 nm, buffer size 0.061 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.056 nm, buffer size 0.056 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) 43: [ RUN ] GromppTest.SimulatedAnnealingWorks 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 53459881 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Simulated annealing for group rest: Periodic, 4 timepoints 43: Time (ps) Temperature (K) 43: 0.0 298.0 43: 2.0 320.0 43: 4.0 320.0 43: 6.0 298.0 43: Number of degrees of freedom in T-Coupling group rest is 12.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.061 nm, buffer size 0.061 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.056 nm, buffer size 0.056 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 43: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -1762615257 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Simulated annealing for group Methanol: Single, 3 timepoints 43: Time (ps) Temperature (K) 43: 0.0 298.0 43: 3.0 280.0 43: 6.0- 270.0 43: Simulated annealing for group SOL: Periodic, 4 timepoints 43: Time (ps) Temperature (K) 43: 0.0 298.0 43: 2.0 320.0 43: 4.0 320.0 43: 6.0 298.0 43: Number of degrees of freedom in T-Coupling group Methanol is 7.20 43: Number of degrees of freedom in T-Coupling group SOL is 4.80 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.061 nm, buffer size 0.061 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.056 nm, buffer size 0.056 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (3 ms) 43: [----------] 3 tests from GromppTest (8 ms total) 43: 43: [----------] 1 test from MdrunTest 43: [ RUN ] MdrunTest.WritesHelp 43: [ OK ] MdrunTest.WritesHelp (1 ms) 43: [----------] 1 test from MdrunTest (1 ms total) 43: 43: [----------] 3 tests from PmeTest 43: [ RUN ] PmeTest.ReproducesEnergies 43: Setting the LD random seed to 31998979 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 12.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: Estimate for the relative computational load of the PME mesh part: 1.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_input.mdp]: 43: The optimal PME mesh load for parallel simulations is below 0.5 43: and for highly parallel simulations between 0.25 and 0.33, 43: for higher performance, increase the cut-off and the PME grid spacing. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 20 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: Calculating fourier grid dimensions for X Y Z 43: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.023 0.012 199.3 43: (ns/day) (hour/ns) 43: Performance: 154.033 0.156 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeAuto.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 20 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.020 0.010 199.3 43: (ns/day) (hour/ns) 43: Performance: 178.587 0.134 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeOnCpu.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 20 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.021 0.010 199.3 43: (ns/day) (hour/ns) 43: Performance: 172.970 0.139 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeOnCpuTune.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] PmeTest.ReproducesEnergies (185 ms) 43: [ RUN ] PmeTest.ScalesTheBox 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 109894392 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 12.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: Estimate for the relative computational load of the PME mesh part: 1.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 43: The optimal PME mesh load for parallel simulations is below 0.5 43: and for highly parallel simulations between 0.25 and 0.33, 43: for higher performance, increase the cut-off and the PME grid spacing. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 0 steps, 0.0 ps. 43: 43: NOTE: 12 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.001 186.2 43: (ns/day) (hour/ns) 43: Performance: 153.619 0.156 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_spc-and-methanol_PmeOnCpu.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: Calculating fourier grid dimensions for X Y Z 43: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 43: This run will generate roughly 0 Mb of data 43: [ OK ] PmeTest.ScalesTheBox (8 ms) 43: [ RUN ] PmeTest.ScalesTheBoxWithWalls 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 935151024 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Searching the wall atom type(s) 43: Number of degrees of freedom in T-Coupling group rest is 13.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 43: NVE simulation: will use the initial temperature of 966.268 K for 43: determining the Verlet buffer size 43: 43: Estimate for the relative computational load of the PME mesh part: 1.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 43: The optimal PME mesh load for parallel simulations is below 0.5 43: and for highly parallel simulations between 0.25 and 0.33, 43: for higher performance, increase the cut-off and the PME grid spacing. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 0 steps, 0.0 ps. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.003 0.002 193.0 43: (ns/day) (hour/ns) 43: Performance: 54.177 0.443 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_spc-and-methanol_PmeOnCpu.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 43: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: Calculating fourier grid dimensions for X Y Z 43: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 43: This run will generate roughly 0 Mb of data 43: [ OK ] PmeTest.ScalesTheBoxWithWalls (514 ms) 43: [----------] 3 tests from PmeTest (707 ms total) 43: 43: [----------] 1 test from CompelTest 43: [ RUN ] CompelTest.SwapCanRun 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Setting the LD random seed to 941358710 43: Generated 330891 of the 330891 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 330891 of the 330891 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Protein' 43: Excluding 3 bonded neighbours molecule type 'OCT' 43: Excluding 1 bonded neighbours molecule type 'NA' 43: Excluding 1 bonded neighbours molecule type 'CL' 43: Excluding 3 bonded neighbours molecule type 'Protein' 43: Excluding 3 bonded neighbours molecule type 'OCT' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Split0 group 'Ch0' contains 83 atoms. 43: Split1 group 'Ch1' contains 83 atoms. 43: Solvent group 'SOL' contains 11931 atoms. 43: Swap group 'NA+' contains 19 atoms. 43: Swap group 'CL-' contains 19 atoms. 43: Number of degrees of freedom in T-Coupling group System is 27869.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 43: Removing center of mass motion in the presence of position restraints 43: might cause artifacts 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: SWAP: Determining initial numbers of ions per compartment. 43: SWAP: Setting pointers for checkpoint writing 43: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 43: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 43: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 43: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 43: starting mdrun 'Channel_coco in octane membrane' 43: 2 steps, 0.0 ps. 43: turning all bonds into constraints... 43: turning all bonds into constraints... 43: turning all bonds into constraints... 43: turning all bonds into constraints... 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 43: Calculated rlist for 1x1 atom pair-list as 1.314 nm, buffer size 0.314 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.260 nm, buffer size 0.260 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 1 Mb of data 43: 43: Writing final coordinates. 43: 43: NOTE: 36 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.199 0.100 199.8 43: (ns/day) (hour/ns) 43: Performance: 13.016 1.844 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: SWAP: Setting pointers for checkpoint writing 43: SWAP: Copying channel fluxes from checkpoint file data 43: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 43: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 43: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 43: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 43: starting mdrun 'Channel_coco in octane membrane' 43: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: NOTE: 23 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.151 0.075 199.8 43: (ns/day) (hour/ns) 43: Performance: 17.194 1.396 43: [ OK ] CompelTest.SwapCanRun (608 ms) 43: [----------] 1 test from CompelTest (608 ms total) 43: 43: [----------] 6 tests from BondedInteractionsTest 43: [ RUN ] BondedInteractionsTest.NormalBondWorks 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -211466805 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: 43: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 43: In moleculetype 'butane' 2 atoms are not bound by a potential or 43: constraint to any other atom in the same moleculetype. Although 43: technically this might not cause issues in a simulation, this often means 43: that the user forgot to add a bond/potential/constraint or put multiple 43: molecules in the same moleculetype definition by mistake. Run with -v to 43: get information for each atom. 43: 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: NOTE: 10 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 193.5 43: (ns/day) (hour/ns) 43: Performance: 245.853 0.098 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 43: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -2044418206 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: 43: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 43: In moleculetype 'butane' 2 atoms are not bound by a potential or 43: constraint to any other atom in the same moleculetype. Although 43: technically this might not cause issues in a simulation, this often means 43: that the user forgot to add a bond/potential/constraint or put multiple 43: molecules in the same moleculetype definition by mistake. Run with -v to 43: get information for each atom. 43: 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 193.2 43: (ns/day) (hour/ns) 43: Performance: 260.898 0.092 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.TabulatedBondWorks (3 ms) 43: [ RUN ] BondedInteractionsTest.NormalAngleWorks 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -270185853 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: 43: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 43: In moleculetype 'butane' 1 atoms are not bound by a potential or 43: constraint to any other atom in the same moleculetype. Although 43: technically this might not cause issues in a simulation, this often means 43: that the user forgot to add a bond/potential/constraint or put multiple 43: molecules in the same moleculetype definition by mistake. Run with -v to 43: get information for each atom. 43: 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 193.3 43: (ns/day) (hour/ns) 43: Performance: 265.291 0.090 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 43: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 1883876272 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: 43: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 43: In moleculetype 'butane' 1 atoms are not bound by a potential or 43: constraint to any other atom in the same moleculetype. Although 43: technically this might not cause issues in a simulation, this often means 43: that the user forgot to add a bond/potential/constraint or put multiple 43: molecules in the same moleculetype definition by mistake. Run with -v to 43: get information for each atom. 43: 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 194.0 43: (ns/day) (hour/ns) 43: Performance: 235.623 0.102 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) 43: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -987769034 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 193.8 43: (ns/day) (hour/ns) 43: Performance: 251.135 0.096 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 43: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 1609454588 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: NOTE: 65 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 193.5 43: (ns/day) (hour/ns) 43: Performance: 261.463 0.092 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (3 ms) 43: [----------] 6 tests from BondedInteractionsTest (21 ms total) 43: 43: [----------] 6 tests from MdrunTerminationTest 43: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault 43: Setting the LD random seed to 900195558 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 94.396 0.254 43: Reading toplogy and stuff from /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: NOTE: 14 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.003 0.002 196.5 43: (ns/day) (hour/ns) 43: Performance: 165.650 0.145 43: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (10 ms) 43: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 43: Setting the LD random seed to -1354512365 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 1, rlist from 1.024 to 1 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 100 steps, 0.1 ps. 43: 43: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: NOTE: 15 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 129.679 0.185 43: Reading toplogy and stuff from /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Setting nsteps to 102 43: Writing statusfile with starting step 0 and length 102 steps... 43: time 0.000 and length 0.102 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 102 steps, 0.1 ps (continuing from step 3, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.5 43: (ns/day) (hour/ns) 43: Performance: 2273.022 0.011 43: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (11 ms) 43: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 43: Setting the LD random seed to 678459363 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 197.0 43: (ns/day) (hour/ns) 43: Performance: 132.791 0.181 43: Reading toplogy and stuff from /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 198.8 43: (ns/day) (hour/ns) 43: Performance: 121.159 0.198 43: Reading toplogy and stuff from /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Setting nsteps to 6 43: Writing statusfile with starting step 0 and length 6 steps... 43: time 0.000 and length 0.006 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 198.7 43: (ns/day) (hour/ns) 43: Performance: 107.886 0.222 43: Reading toplogy and stuff from /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Setting nsteps to 8 43: Writing statusfile with starting step 0 and length 8 steps... 43: time 0.000 and length 0.008 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 198.7 43: (ns/day) (hour/ns) 43: Performance: 137.043 0.175 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: NOTE: 65 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 191.5 43: (ns/day) (hour/ns) 43: Performance: 302.494 0.079 43: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (19 ms) 43: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 43: Setting the LD random seed to -74744173 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 102.158 0.235 43: Reading toplogy and stuff from /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 4 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 197.3 43: (ns/day) (hour/ns) 43: Performance: 200.547 0.120 43: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (10 ms) 43: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 43: Setting the LD random seed to -1302400766 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 197.1 43: (ns/day) (hour/ns) 43: Performance: 133.068 0.180 43: Reading toplogy and stuff from /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (6 ms) 43: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 43: Setting the LD random seed to -1910046443 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.5 43: (ns/day) (hour/ns) 43: Performance: 105.838 0.227 43: Reading toplogy and stuff from /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.024 to 1.244 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: NOTE: 10 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 198.7 43: (ns/day) (hour/ns) 43: Performance: 136.647 0.176 43: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (9 ms) 43: [----------] 6 tests from MdrunTerminationTest (65 ms total) 43: 43: [----------] 4 tests from MimicTest 43: [ RUN ] MimicTest.OneQuantumMol 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -845380044 43: Generated 10 of the 10 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 10 of the 10 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 21.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 43: 43: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 194.0 43: (ns/day) (hour/ns) 43: Performance: 235.930 0.102 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 43: [ OK ] MimicTest.OneQuantumMol (4 ms) 43: [ RUN ] MimicTest.AllQuantumMol 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 1664996798 43: Generated 10 of the 10 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 10 of the 10 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 21.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 43: 43: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 193.3 43: (ns/day) (hour/ns) 43: Performance: 264.517 0.091 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 43: [ OK ] MimicTest.AllQuantumMol (4 ms) 43: [ RUN ] MimicTest.TwoQuantumMol 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 812289790 43: Generated 10 of the 10 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 10 of the 10 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 21.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 43: 43: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 193.4 43: (ns/day) (hour/ns) 43: Performance: 258.664 0.093 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 43: [ OK ] MimicTest.TwoQuantumMol (3 ms) 43: [ RUN ] MimicTest.BondCuts 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -1619001075 43: Generated 2211 of the 2211 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2211 of the 2211 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 43: Number of degrees of freedom in T-Coupling group rest is 66.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 43: NVE simulation: will use the initial temperature of 300.368 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/ala.gro' 43: 43: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: NOTE: 12 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 194.0 43: (ns/day) (hour/ns) 43: Performance: 210.080 0.114 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 43: Calculated rlist for 1x1 atom pair-list as 1.034 nm, buffer size 0.034 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.025 nm, buffer size 0.025 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: [ OK ] MimicTest.BondCuts (11 ms) 43: [----------] 4 tests from MimicTest (22 ms total) 43: 43: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 43: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 43: Setting the LD random seed to -1315607985 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 1 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 1.113 nm, buffer size 0.113 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.104 nm, buffer size 0.104 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 54.307 0.442 43: Reading frame 0 time 0.000 43: # Atoms 6 43: Reading frame 1 time 0.001 Last frame 1 time 0.001 43: 43: 43: Item #frames Timestep (ps) 43: Step 2 0.001 43: Time 2 0.001 43: Lambda 0 43: Coords 2 0.001 43: Velocities 0 43: Forces 0 43: Box 2 0.001 43: Checking file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc 43: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (6 ms) 43: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 43: Setting the LD random seed to -920319081 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 1 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 1.113 nm, buffer size 0.113 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.104 nm, buffer size 0.104 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 68.641 0.350 43: Reading frame 0 time 0.000 43: # Atoms 6 43: Reading frame 1 time 0.001 Last frame 1 time 0.001 43: 43: 43: Item #frames Timestep (ps) 43: Step 2 0.001 43: Time 2 0.001 43: Lambda 0 43: Coords 2 0.001 43: Velocities 0 43: Forces 0 43: Box 2 0.001 43: Checking file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc 43: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (6 ms) 43: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 43: Setting the LD random seed to -1516766690 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 1 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 1.113 nm, buffer size 0.113 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.104 nm, buffer size 0.104 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.6 43: (ns/day) (hour/ns) 43: Performance: 71.322 0.337 43: Reading frame 0 time 0.000 43: # Atoms 3 43: Reading frame 1 time 0.001 Last frame 1 time 0.001 43: 43: 43: Item #frames Timestep (ps) 43: Step 2 0.001 43: Time 2 0.001 43: Lambda 0 43: Coords 2 0.001 43: Velocities 0 43: Forces 0 43: Box 2 0.001 43: Checking file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc 43: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms) 43: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (18 ms total) 43: 43: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 477.639 0.050 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 293.352 0.082 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 248.230 0.097 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (17 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 488.897 0.049 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 199.0 43: (ns/day) (hour/ns) 43: Performance: 259.590 0.092 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 199.0 43: (ns/day) (hour/ns) 43: Performance: 279.644 0.086 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (17 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.708 nm, buffer size 0.008 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.708 nm, buffer size 0.008 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.708 nm, buffer size 0.008 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.708 nm, buffer size 0.008 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 461.744 0.052 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 285.395 0.084 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 239.042 0.100 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (17 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 511.380 0.047 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 267.160 0.090 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 299.000 0.080 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (16 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 0.880 nm, buffer size 0.180 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.880 nm, buffer size 0.180 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 0.880 nm, buffer size 0.180 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.880 nm, buffer size 0.180 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 440.830 0.054 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 302.214 0.079 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.3 43: (ns/day) (hour/ns) 43: Performance: 221.719 0.108 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (17 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 0.880 nm, buffer size 0.180 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.880 nm, buffer size 0.180 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 0.880 nm, buffer size 0.180 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.880 nm, buffer size 0.180 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 199.0 43: (ns/day) (hour/ns) 43: Performance: 438.851 0.055 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 199.1 43: (ns/day) (hour/ns) 43: Performance: 233.983 0.103 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.9 43: (ns/day) (hour/ns) 43: Performance: 271.226 0.088 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (18 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.731 nm, buffer size 0.031 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.731 nm, buffer size 0.031 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 464.425 0.052 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 279.980 0.086 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 245.354 0.098 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (17 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 40, rlist from 0.754 to 1.017 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 437.449 0.055 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 40, rlist from 0.754 to 1.017 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 259.508 0.092 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 40, rlist from 0.754 to 1.017 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 287.381 0.084 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (17 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: NVE simulation: will use the initial temperature of 456.887 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 6 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 6 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: NVE simulation: will use the initial temperature of 456.887 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 6 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 6 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps. 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 43: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 43: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 198.1 43: (ns/day) (hour/ns) 43: Performance: 300.238 0.080 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.5 43: (ns/day) (hour/ns) 43: Performance: 216.036 0.111 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.9 43: (ns/day) (hour/ns) 43: Performance: 190.296 0.126 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (35 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: NVE simulation: will use the initial temperature of 456.887 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 6 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 6 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: NVE simulation: will use the initial temperature of 456.887 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 6 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 6 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps. 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 43: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 43: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 198.2 43: (ns/day) (hour/ns) 43: Performance: 278.785 0.086 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.1 43: (ns/day) (hour/ns) 43: Performance: 205.487 0.117 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.6 43: (ns/day) (hour/ns) 43: Performance: 200.596 0.120 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (34 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 5 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 5 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps. 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.748 nm, buffer size 0.048 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.744 nm, buffer size 0.044 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.748 nm, buffer size 0.048 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.744 nm, buffer size 0.044 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 198.0 43: (ns/day) (hour/ns) 43: Performance: 287.542 0.083 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 197.1 43: (ns/day) (hour/ns) 43: Performance: 222.916 0.108 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.4 43: (ns/day) (hour/ns) 43: Performance: 199.993 0.120 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (49 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 5 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 5 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps. 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.012 0.006 198.3 43: (ns/day) (hour/ns) 43: Performance: 237.521 0.101 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.6 43: (ns/day) (hour/ns) 43: Performance: 184.902 0.130 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.005 197.8 43: (ns/day) (hour/ns) 43: Performance: 163.910 0.146 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (47 ms) 43: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (301 ms total) 43: 43: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 43: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 293.480 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 293.480 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 43: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 43: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.005 197.6 43: (ns/day) (hour/ns) 43: Performance: 306.375 0.078 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.005 196.0 43: (ns/day) (hour/ns) 43: Performance: 164.772 0.146 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.004 197.4 43: (ns/day) (hour/ns) 43: Performance: 176.287 0.136 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (34 ms) 43: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 293.480 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 293.480 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 43: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 43: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.011 0.005 199.1 43: (ns/day) (hour/ns) 43: Performance: 272.713 0.088 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 199.1 43: (ns/day) (hour/ns) 43: Performance: 159.995 0.150 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.005 199.0 43: (ns/day) (hour/ns) 43: Performance: 169.059 0.142 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (35 ms) 43: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 197.8 43: (ns/day) (hour/ns) 43: Performance: 289.965 0.083 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.004 196.2 43: (ns/day) (hour/ns) 43: Performance: 174.430 0.138 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 197.8 43: (ns/day) (hour/ns) 43: Performance: 158.233 0.152 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (51 ms) 43: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.011 0.005 197.8 43: (ns/day) (hour/ns) 43: Performance: 273.670 0.088 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.005 196.4 43: (ns/day) (hour/ns) 43: Performance: 164.415 0.146 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 197.8 43: (ns/day) (hour/ns) 43: Performance: 161.029 0.149 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (47 ms) 43: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (167 ms total) 43: 43: [----------] 6 tests from NormalNVT/MdrunNoAppendContinuationIsExact 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 482.125 0.050 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.5 43: (ns/day) (hour/ns) 43: Performance: 199.944 0.120 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 275.953 0.087 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (17 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 423.176 0.057 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 271.972 0.088 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 239.340 0.100 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (18 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 439.885 0.055 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 236.803 0.101 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 290.660 0.083 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (17 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.6 43: (ns/day) (hour/ns) 43: Performance: 361.877 0.066 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 274.883 0.087 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 248.457 0.097 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (17 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 199.0 43: (ns/day) (hour/ns) 43: Performance: 471.174 0.051 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 199.2 43: (ns/day) (hour/ns) 43: Performance: 233.380 0.103 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 199.1 43: (ns/day) (hour/ns) 43: Performance: 258.418 0.093 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (17 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.6 43: (ns/day) (hour/ns) 43: Performance: 357.384 0.067 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 254.545 0.094 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 251.116 0.096 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (18 ms) 43: [----------] 6 tests from NormalNVT/MdrunNoAppendContinuationIsExact (104 ms total) 43: 43: [----------] 2 tests from LeapfrogNPH/MdrunNoAppendContinuationIsExact 43: [ RUN ] LeapfrogNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 475.428 0.050 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 198.2 43: (ns/day) (hour/ns) 43: Performance: 213.169 0.113 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 253.852 0.095 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (18 ms) 43: [ RUN ] LeapfrogNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.4 43: (ns/day) (hour/ns) 43: Performance: 453.218 0.053 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 286.800 0.084 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 234.522 0.102 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (17 ms) 43: [----------] 2 tests from LeapfrogNPH/MdrunNoAppendContinuationIsExact (35 ms total) 43: 43: [----------] 6 tests from LeapfrogNPT/MdrunNoAppendContinuationIsExact 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 479.760 0.050 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 244.105 0.098 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 265.205 0.090 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (16 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 457.696 0.052 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 281.163 0.085 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 294.412 0.082 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (17 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 516.049 0.047 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 195.6 43: (ns/day) (hour/ns) 43: Performance: 251.445 0.095 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 290.375 0.083 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (16 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 472.837 0.051 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.0 43: (ns/day) (hour/ns) 43: Performance: 284.498 0.084 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 258.500 0.093 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (17 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: 43: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Using Berendsen pressure coupling invalidates the true ensemble for the 43: thermostat 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: There was 1 warning 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: 43: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Using Berendsen pressure coupling invalidates the true ensemble for the 43: thermostat 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: There was 1 warning 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 471.282 0.051 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 256.145 0.094 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 303.141 0.079 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (16 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 198.1 43: (ns/day) (hour/ns) 43: Performance: 404.903 0.059 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 292.773 0.082 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 246.690 0.097 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (17 ms) 43: [----------] 6 tests from LeapfrogNPT/MdrunNoAppendContinuationIsExact (99 ms total) 43: 43: [----------] 1 test from VelocityVerletNPH/MdrunNoAppendContinuationIsExact 43: [ RUN ] VelocityVerletNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 452.952 0.053 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 198.3 43: (ns/day) (hour/ns) 43: Performance: 216.581 0.111 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 281.090 0.085 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] VelocityVerletNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (17 ms) 43: [----------] 1 test from VelocityVerletNPH/MdrunNoAppendContinuationIsExact (17 ms total) 43: 43: [----------] 1 test from VelocityVerletNPT/MdrunNoAppendContinuationIsExact 43: [ RUN ] VelocityVerletNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 198.2 43: (ns/day) (hour/ns) 43: Performance: 410.734 0.058 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 260.398 0.092 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 224.992 0.107 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] VelocityVerletNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (18 ms) 43: [----------] 1 test from VelocityVerletNPT/MdrunNoAppendContinuationIsExact (18 ms total) 43: 43: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 43: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.3 43: (ns/day) (hour/ns) 43: Performance: 386.826 0.062 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 245.188 0.098 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 263.406 0.091 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (18 ms) 43: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (18 ms total) 43: 43: [----------] 3 tests from Checking/InitialConstraintsTest 43: [ RUN ] Checking/InitialConstraintsTest.Works/0 43: Setting the LD random seed to -771420671 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 11.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 1141.954 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 1 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 43: Calculated rlist for 1x1 atom pair-list as 1.101 nm, buffer size 0.101 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.096 nm, buffer size 0.096 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 196.6 43: (ns/day) (hour/ns) 43: Performance: 80.674 0.297 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (5 ms) 43: [ RUN ] Checking/InitialConstraintsTest.Works/1 43: Setting the LD random seed to -1775970548 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 11.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 1141.954 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 1 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 43: Calculated rlist for 1x1 atom pair-list as 1.101 nm, buffer size 0.101 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.096 nm, buffer size 0.096 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 198.3 43: (ns/day) (hour/ns) 43: Performance: 65.496 0.366 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (6 ms) 43: [ RUN ] Checking/InitialConstraintsTest.Works/2 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 43: Integrator method md-vv-avek is implemented primarily for validation 43: purposes; for molecular dynamics, you should probably be using md or md-vv 43: 43: Setting the LD random seed to -1569604730 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 11.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 43: NVE simulation: will use the initial temperature of 1141.954 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 1 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 43: Calculated rlist for 1x1 atom pair-list as 1.101 nm, buffer size 0.101 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.096 nm, buffer size 0.096 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.0 43: (ns/day) (hour/ns) 43: Performance: 68.634 0.350 43: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (6 ms) 43: [----------] 3 tests from Checking/InitialConstraintsTest (17 ms total) 43: 43: [----------] 2 tests from WithIntegrator/ImdTest 43: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 43: Setting the LD random seed to -89003569 43: Generated 20503 of the 20503 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 1 43: Generated 17396 of the 20503 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Glycine' 43: 43: NOTE 1 [file glycine_vacuo.top, line 12]: 43: The bond in molecule-type Glycine between atoms 1 N and 2 H1 has an 43: estimated oscillational period of 1.0e-02 ps, which is less than 10 times 43: the time step of 2.0e-03 ps. 43: Maybe you forgot to change the constraints mdp option. 43: 43: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 50, rlist from 1.026 to 1.34 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: IMD: Enabled. This simulation will accept incoming IMD connections. 43: IMD: Pulling from IMD remote is enabled (-imdpull). 43: IMD: Setting port for connection requests to 0. 43: IMD: Setting up incoming socket. 43: IMD: Listening for IMD connection on port 55691. 43: IMD: -imdwait not set, starting simulation. 43: starting mdrun 'Glycine' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.026 nm, buffer size 0.026 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.8 43: (ns/day) (hour/ns) 43: Performance: 163.238 0.147 43: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (77 ms) 43: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 43: Setting tcoupl from 'V-rescale' to 'no'. Temperature coupling does not 43: apply to steep. 43: 43: Setting the LD random seed to 148411205 43: Generated 20503 of the 20503 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 1 43: Generated 17396 of the 20503 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Glycine' 43: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: IMD: Enabled. This simulation will accept incoming IMD connections. 43: IMD: Pulling from IMD remote is enabled (-imdpull). 43: IMD: Setting port for connection requests to 0. 43: IMD: Setting up incoming socket. 43: IMD: Listening for IMD connection on port 36181. 43: IMD: -imdwait not set, starting simulation. 43: 43: Steepest Descents: 43: Tolerance (Fmax) = 1.00000e+01 43: Number of steps = 2 43: 43: Energy minimization reached the maximum number of steps before the forces 43: reached the requested precision Fmax < 10. 43: 43: writing lowest energy coordinates. 43: 43: Steepest Descents did not converge to Fmax < 10 in 3 steps. 43: Potential Energy = 1.1977063e+03 43: Maximum force = 1.7794877e+04 on atom 9 43: Norm of force = 7.8732901e+03 43: This run will generate roughly 0 Mb of data 43: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (71 ms) 43: [----------] 2 tests from WithIntegrator/ImdTest (148 ms total) 43: 43: [----------] 2 tests from Argon12/OutputFiles 43: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 198.5 43: (ns/day) (hour/ns) 43: Performance: 394.152 0.061 43: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (7 ms) 43: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 420.604 0.057 43: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (7 ms) 43: [----------] 2 tests from Argon12/OutputFiles (14 ms total) 43: 43: [----------] 3 tests from MdrunCanWrite/Trajectories 43: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 43: Setting the LD random seed to 147655796 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.022 to 1.293 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 6 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 172.813 0.139 43: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (7 ms) 43: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 43: Setting the LD random seed to -402994377 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.022 to 1.293 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 6 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.021 0.011 197.8 43: (ns/day) (hour/ns) 43: Performance: 57.390 0.418 43: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (19 ms) 43: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 43: Setting the LD random seed to 230474134 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.022 to 1.293 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 6 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.4 43: (ns/day) (hour/ns) 43: Performance: 198.429 0.121 43: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms) 43: [----------] 3 tests from MdrunCanWrite/Trajectories (33 ms total) 43: 43: [----------] 3 tests from MdrunCanWrite/NptTrajectories 43: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 43: Setting the LD random seed to 602989014 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.022 to 1.293 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 195.9 43: (ns/day) (hour/ns) 43: Performance: 123.795 0.194 43: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (6 ms) 43: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 43: Setting the LD random seed to 882033447 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.022 to 1.293 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 196.1 43: (ns/day) (hour/ns) 43: Performance: 117.748 0.204 43: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (6 ms) 43: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 43: Setting the LD random seed to 1730846978 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 43: Changing nstlist from 10 to 80, rlist from 1.022 to 1.293 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 195.4 43: (ns/day) (hour/ns) 43: Performance: 141.964 0.169 43: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) 43: [----------] 3 tests from MdrunCanWrite/NptTrajectories (17 ms total) 43: 43: [----------] Global test environment tear-down 43: [==========] 77 tests from 22 test cases ran. (2472 ms total) 43: [ PASSED ] 77 tests. 43: 43: YOU HAVE 12 DISABLED TESTS 43: 43/52 Test #43: MdrunTests .......................... Passed 2.49 sec test 44 Start 44: MdrunNonIntegratorTests 44: Test command: /<>/build/basic/bin/mdrun-non-integrator-test "-ntomp" "2" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MdrunNonIntegratorTests.xml" 44: Test timeout computed to be: 600 44: [==========] Running 58 tests from 5 test cases. 44: [----------] Global test environment set-up. 44: [----------] 1 test from NonbondedBenchTest 44: [ RUN ] NonbondedBenchTest.BasicEndToEndTest 44: SIMD width: 4 44: System size: 3000 atoms 44: Cut-off radius: 1 nm 44: Number of threads: 1 44: Number of iterations: 1 44: Compute energies: no 44: Ewald excl. corr.: analytical 44: 44: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 44: total useful 44: Ewald all geom. 4xM 9.143 9.1434 0.1302 0.0689 44: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) 44: [----------] 1 test from NonbondedBenchTest (15 ms total) 44: 44: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = -4.7991001e+01 44: Maximum force = 1.8629736e+02 on atom 13 44: Norm of force = 8.7721812e+01 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (298 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 3.02331e+02 on atom 3 44: F-Norm = 1.18024e+02 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = -5.5862293e+01 44: Maximum force = 4.2727740e+02 on atom 13 44: Norm of force = 1.8453083e+02 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (270 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: Number of degrees of freedom in T-Coupling group System is 22.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 3.1937729e+02 44: Maximum force = 9.9988652e+03 on atom 9 44: Norm of force = 4.6166996e+03 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 turning H bonds into constraints... 44: This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (73 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: 44: NOTE 3 [file glycine_vacuo.top, line 12]: 44: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 44: 44: Number of degrees of freedom in T-Coupling group System is 22.00 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 2.41575e+04 on atom 10 44: F-Norm = 1.18451e+04 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 1.5174292e+02 44: Maximum force = 7.4208784e+03 on atom 9 44: Norm of force = 3.5692952e+03 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 turning H bonds into constraints... 44: This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (74 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = -1.5698401e+02 44: Maximum force = 4.5703665e+02 on atom 17 44: Norm of force = 1.8328021e+02 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 turning all bonds into constraints... 44: This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (12 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: 44: NOTE 4 [file unknown]: 44: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 5 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 1.06801e+03 on atom 28 44: F-Norm = 4.26916e+02 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = -1.6941205e+02 44: Maximum force = 2.1835085e+02 on atom 17 44: Norm of force = 7.9223486e+01 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 turning all bonds into constraints... 44: This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) 44: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (739 ms total) 44: 44: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents converged to Fmax < 10 in 1 steps 44: Potential Energy = -9.7425687e-01 44: Maximum force = 4.0132279e+00 on atom 1 44: Norm of force = 1.6383933e+00 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 4.01323e+00 on atom 1 44: F-Norm = 1.63839e+00 44: 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 44: Potential Energy = -9.9064195e-01 44: Maximum force = 2.5781672e+00 on atom 1 44: Norm of force = 1.0525324e+00 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: 44: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: 44: There was 1 warning 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Low-Memory BFGS Minimizer: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: Using 10 BFGS correction steps. 44: 44: F-max = 4.01323e+00 on atom 1 44: F-Norm = 1.63839e+00 44: 44: 44: writing lowest energy coordinates. 44: 44: Low-Memory BFGS Minimizer converged to Fmax < 10 in 0 steps 44: Potential Energy = -9.9064195e-01 44: Maximum force = 2.5781672e+00 on atom 1 44: Norm of force = 1.0525324e+00 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 3.1939700e+02 44: Maximum force = 9.9704248e+03 on atom 9 44: Norm of force = 4.6227540e+03 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (73 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 2.41672e+04 on atom 10 44: F-Norm = 1.19357e+04 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 1.5625757e+02 44: Maximum force = 7.5018242e+03 on atom 9 44: Norm of force = 3.6139019e+03 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (74 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: 44: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: 44: There was 1 warning 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Low-Memory BFGS Minimizer: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: Using 10 BFGS correction steps. 44: 44: F-max = 2.41672e+04 on atom 10 44: F-Norm = 1.19357e+04 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Low-Memory BFGS Minimizer did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 5.6111725e+02 44: Maximum force = 1.2685491e+04 on atom 10 44: Norm of force = 6.0643622e+03 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (78 ms) 44: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (238 ms total) 44: 44: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 44: NVE simulation: will use the initial temperature of 68.810 K for 44: determining the Verlet buffer size 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Argon' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 44: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 198.6 44: (ns/day) (hour/ns) 44: Performance: 286.366 0.084 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Argon', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.trr' 44: 44: trr version: GMX_trn_file (single precision) 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 49 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 196.3 44: (ns/day) (hour/ns) 44: Performance: 2297.872 0.010 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (14 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 44: NVE simulation: will use the initial temperature of 68.810 K for 44: determining the Verlet buffer size 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Argon' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 44: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.007 0.004 198.5 44: (ns/day) (hour/ns) 44: Performance: 392.095 0.061 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Argon', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 50 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 196.8 44: (ns/day) (hour/ns) 44: Performance: 2249.213 0.011 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (13 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Argon' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 44: Calculated rlist for 1x1 atom pair-list as 0.708 nm, buffer size 0.008 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.708 nm, buffer size 0.008 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 198.6 44: (ns/day) (hour/ns) 44: Performance: 302.568 0.079 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Argon', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 46 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 196.6 44: (ns/day) (hour/ns) 44: Performance: 2279.169 0.011 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (14 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Argon' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 44: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.004 198.5 44: (ns/day) (hour/ns) 44: Performance: 326.718 0.073 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Argon', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 47 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 196.2 44: (ns/day) (hour/ns) 44: Performance: 2360.381 0.010 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (14 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 44: NVE simulation: will use the initial temperature of 398.997 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'spc2' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 44: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.004 197.3 44: (ns/day) (hour/ns) 44: Performance: 333.167 0.072 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'spc2', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 46 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 196.2 44: (ns/day) (hour/ns) 44: Performance: 2300.446 0.010 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (285 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 44: NVE simulation: will use the initial temperature of 398.997 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'spc2' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 44: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.008 0.004 199.0 44: (ns/day) (hour/ns) 44: Performance: 347.781 0.069 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'spc2', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 196.0 44: (ns/day) (hour/ns) 44: Performance: 2331.792 0.010 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (284 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 100, rlist from 0.733 to 0.824 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'spc2' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.735 nm, buffer size 0.035 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.733 nm, buffer size 0.033 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.004 198.4 44: (ns/day) (hour/ns) 44: Performance: 328.916 0.073 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 100, rlist from 0.733 to 0.824 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'spc2', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 48 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 196.3 44: (ns/day) (hour/ns) 44: Performance: 2051.480 0.012 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (285 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'spc2' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.008 0.004 198.1 44: (ns/day) (hour/ns) 44: Performance: 369.207 0.065 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'spc2', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 51 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 196.8 44: (ns/day) (hour/ns) 44: Performance: 1915.607 0.013 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (286 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: NVE simulation: will use the initial temperature of 456.887 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: There are 9 non-linear virtual site constructions. Their contribution to 44: the energy error is approximated. In most cases this does not affect the 44: error significantly. 44: 44: 44: NOTE 6 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 6 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Alanine dipeptide in vacuo' 44: 16 steps, 0.0 ps. 44: turning all bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 44: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 198.2 44: (ns/day) (hour/ns) 44: Performance: 260.711 0.092 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 196.2 44: (ns/day) (hour/ns) 44: Performance: 1623.345 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (24 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: NVE simulation: will use the initial temperature of 456.887 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: There are 9 non-linear virtual site constructions. Their contribution to 44: the energy error is approximated. In most cases this does not affect the 44: error significantly. 44: 44: 44: NOTE 6 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 6 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Alanine dipeptide in vacuo' 44: 16 steps, 0.0 ps. 44: turning all bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 44: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 198.3 44: (ns/day) (hour/ns) 44: Performance: 257.636 0.093 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 32 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 195.8 44: (ns/day) (hour/ns) 44: Performance: 1665.475 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (23 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 44: There are 9 non-linear virtual site constructions. Their contribution to 44: the energy error is approximated. In most cases this does not affect the 44: error significantly. 44: 44: 44: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 5 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Alanine dipeptide in vacuo' 44: 16 steps, 0.0 ps. 44: turning all bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.748 nm, buffer size 0.048 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.744 nm, buffer size 0.044 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.005 197.7 44: (ns/day) (hour/ns) 44: Performance: 276.595 0.087 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 100, rlist from 0.744 to 0.868 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 22 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 195.1 44: (ns/day) (hour/ns) 44: Performance: 1746.695 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (32 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 44: There are 9 non-linear virtual site constructions. Their contribution to 44: the energy error is approximated. In most cases this does not affect the 44: error significantly. 44: 44: 44: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 5 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Alanine dipeptide in vacuo' 44: 16 steps, 0.0 ps. 44: turning all bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 198.2 44: (ns/day) (hour/ns) 44: Performance: 266.531 0.090 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 40, rlist from 0.726 to 0.869 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 21 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 195.3 44: (ns/day) (hour/ns) 44: Performance: 1950.172 0.012 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (28 ms) 44: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1303 ms total) 44: 44: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 296.425 0.081 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.3 44: (ns/day) (hour/ns) 44: Performance: 1679.551 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.5 44: (ns/day) (hour/ns) 44: Performance: 316.707 0.076 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.8 44: (ns/day) (hour/ns) 44: Performance: 1621.209 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (19 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 311.283 0.077 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.3 44: (ns/day) (hour/ns) 44: Performance: 1688.759 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 315.233 0.076 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.0 44: (ns/day) (hour/ns) 44: Performance: 1685.986 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 300.840 0.080 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.4 44: (ns/day) (hour/ns) 44: Performance: 1682.303 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.5 44: (ns/day) (hour/ns) 44: Performance: 321.299 0.075 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.1 44: (ns/day) (hour/ns) 44: Performance: 1686.910 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 306.223 0.078 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.2 44: (ns/day) (hour/ns) 44: Performance: 1734.890 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (19 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 323.731 0.074 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.9 44: (ns/day) (hour/ns) 44: Performance: 1649.864 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 309.050 0.078 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.7 44: (ns/day) (hour/ns) 44: Performance: 1686.910 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 317.409 0.076 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.6 44: (ns/day) (hour/ns) 44: Performance: 1697.601 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 323.052 0.074 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.1 44: (ns/day) (hour/ns) 44: Performance: 1693.401 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (17 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 198.9 44: (ns/day) (hour/ns) 44: Performance: 304.859 0.079 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.3 44: (ns/day) (hour/ns) 44: Performance: 1637.150 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 198.9 44: (ns/day) (hour/ns) 44: Performance: 298.826 0.080 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.9 44: (ns/day) (hour/ns) 44: Performance: 1611.455 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 198.9 44: (ns/day) (hour/ns) 44: Performance: 307.231 0.078 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.1 44: (ns/day) (hour/ns) 44: Performance: 1656.519 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 198.9 44: (ns/day) (hour/ns) 44: Performance: 306.375 0.078 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.5 44: (ns/day) (hour/ns) 44: Performance: 1658.749 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 198.9 44: (ns/day) (hour/ns) 44: Performance: 311.503 0.077 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.7 44: (ns/day) (hour/ns) 44: Performance: 1680.009 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 199.0 44: (ns/day) (hour/ns) 44: Performance: 311.204 0.077 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.1 44: (ns/day) (hour/ns) 44: Performance: 1651.634 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 199.0 44: (ns/day) (hour/ns) 44: Performance: 301.148 0.080 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.6 44: (ns/day) (hour/ns) 44: Performance: 1680.467 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 198.9 44: (ns/day) (hour/ns) 44: Performance: 312.182 0.077 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.9 44: (ns/day) (hour/ns) 44: Performance: 1591.473 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 198.9 44: (ns/day) (hour/ns) 44: Performance: 289.393 0.083 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.8 44: (ns/day) (hour/ns) 44: Performance: 1678.179 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 199.0 44: (ns/day) (hour/ns) 44: Performance: 283.807 0.085 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.7 44: (ns/day) (hour/ns) 44: Performance: 1701.351 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (19 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 198.9 44: (ns/day) (hour/ns) 44: Performance: 317.753 0.076 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.7 44: (ns/day) (hour/ns) 44: Performance: 1694.333 0.014 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (18 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.8 44: (ns/day) (hour/ns) 44: Performance: 286.020 0.084 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.5 44: (ns/day) (hour/ns) 44: Performance: 1611.455 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (26 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.8 44: (ns/day) (hour/ns) 44: Performance: 283.781 0.085 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.9 44: (ns/day) (hour/ns) 44: Performance: 1638.892 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (25 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.8 44: (ns/day) (hour/ns) 44: Performance: 286.593 0.084 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.7 44: (ns/day) (hour/ns) 44: Performance: 1601.402 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (26 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.8 44: (ns/day) (hour/ns) 44: Performance: 285.279 0.084 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.2 44: (ns/day) (hour/ns) 44: Performance: 1644.140 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (26 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 311.047 0.077 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.2 44: (ns/day) (hour/ns) 44: Performance: 1652.520 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (25 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 300.693 0.080 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.2 44: (ns/day) (hour/ns) 44: Performance: 1576.809 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (26 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.7 44: (ns/day) (hour/ns) 44: Performance: 292.359 0.082 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.3 44: (ns/day) (hour/ns) 44: Performance: 1637.150 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (25 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.5 44: (ns/day) (hour/ns) 44: Performance: 325.475 0.074 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.3 44: (ns/day) (hour/ns) 44: Performance: 1618.653 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (25 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 306.848 0.078 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 189.3 44: (ns/day) (hour/ns) 44: Performance: 1600.570 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (26 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.5 44: (ns/day) (hour/ns) 44: Performance: 309.515 0.078 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 191.0 44: (ns/day) (hour/ns) 44: Performance: 1328.000 0.018 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (25 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 44: 44: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.8 44: (ns/day) (hour/ns) 44: Performance: 283.129 0.085 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 44: Changing nstlist from 8 to 25, rlist from 0.749 to 0.88 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 190.0 44: (ns/day) (hour/ns) 44: Performance: 1549.055 0.015 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 44: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (26 ms) 44: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (680 ms total) 44: 44: [----------] Global test environment tear-down 44: [==========] 58 tests from 5 test cases ran. (2975 ms total) 44: [ PASSED ] 58 tests. 44/52 Test #44: MdrunNonIntegratorTests ............. Passed 2.99 sec test 45 Start 45: MdrunTpiTests 45: Test command: /<>/build/basic/bin/mdrun-tpi-test "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MdrunTpiTests.xml" 45: Test timeout computed to be: 600 45: [==========] Running 2 tests from 1 test case. 45: [----------] Global test environment set-up. 45: [----------] 2 tests from Simple/TpiTest 45: [ RUN ] Simple/TpiTest.ReproducesOutput/0 45: Ignoring obsolete mdp entry 'ns_type' 45: Generated 331705 of the 331705 non-bonded parameter combinations 45: Generating 1-4 interactions: fudge = 0.5 45: Generated 331705 of the 331705 1-4 parameter combinations 45: Excluding 2 bonded neighbours molecule type 'SOL' 45: Excluding 3 bonded neighbours molecule type 'methane' 45: Number of degrees of freedom in T-Coupling group System is 1308.00 45: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 45: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 45: TPI is not implemented for GPUs. 45: 45: Using 1 MPI thread 45: 45: Non-default thread affinity set, disabling internal thread affinity 45: 45: Using 1 OpenMP thread 45: 45: Reading frames from gro file '216 water molecules', 648 atoms. 45: Reading frame 0 time 0.000 mu 8.706e+02 8.706e+02 45: Last frame 0 time 0.000 45: Analysing residue names: 45: There are: 216 Water residues 45: There are: 1 Other residues 45: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 45: This run will generate roughly 0 Mb of data 45: [ OK ] Simple/TpiTest.ReproducesOutput/0 (306 ms) 45: [ RUN ] Simple/TpiTest.ReproducesOutput/1 45: Ignoring obsolete mdp entry 'ns_type' 45: Generated 331705 of the 331705 non-bonded parameter combinations 45: Generating 1-4 interactions: fudge = 0.5 45: Generated 331705 of the 331705 1-4 parameter combinations 45: Excluding 2 bonded neighbours molecule type 'SOL' 45: Excluding 3 bonded neighbours molecule type 'methane' 45: Number of degrees of freedom in T-Coupling group System is 1308.00 45: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 45: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 45: TPI is not implemented for GPUs. 45: 45: Using 1 MPI thread 45: 45: Non-default thread affinity set, disabling internal thread affinity 45: 45: Using 1 OpenMP thread 45: 45: Reading frames from gro file '216 water molecules', 648 atoms. 45: Reading frame 0 time 0.000 mu 9.144e+01 9.144e+01 45: Last frame 0 time 0.000 45: Analysing residue names: 45: There are: 216 Water residues 45: There are: 1 Other residues 45: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 45: This run will generate roughly 0 Mb of data 45: [ OK ] Simple/TpiTest.ReproducesOutput/1 (282 ms) 45: [----------] 2 tests from Simple/TpiTest (588 ms total) 45: 45: [----------] Global test environment tear-down 45: [==========] 2 tests from 1 test case ran. (589 ms total) 45: [ PASSED ] 2 tests. 45/52 Test #45: MdrunTpiTests ....................... Passed 0.60 sec test 46 Start 46: MdrunMpiTests 46: Test command: /<>/build/basic/bin/mdrun-mpi-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MdrunMpiTests.xml" 46: Test timeout computed to be: 600 46: [==========] Running 22 tests from 7 test cases. 46: [----------] Global test environment set-up. 46: [----------] 1 test from DomainDecompositionSpecialCasesTest 46: [ RUN ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecompositionSpecialCasesTest_AnEmptyDomainWorks_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to -219367550 46: Generated 3 of the 3 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 3 of the 3 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 9.00 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecompositionSpecialCasesTest_AnEmptyDomainWorks_input.mdp]: 46: NVE simulation with an initial temperature of zero: will use a Verlet 46: buffer of 10%. Check your energy drift! 46: 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecompositionSpecialCasesTest_AnEmptyDomainWorks_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecompositionSpecialCasesTest_AnEmptyDomainWorks.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting mdrun 'spc2' 46: 0 steps, 0.0 ps. 46: 46: NOTE: 69 % of the run time was spent in domain decomposition, 46: 7 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: Core t (s) Wall t (s) (%) 46: Time: 0.002 0.001 344.7 46: (ns/day) (hour/ns) 46: Performance: 170.576 0.141 46: This run will generate roughly 0 Mb of data 46: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (21 ms) 46: [----------] 1 test from DomainDecompositionSpecialCasesTest (21 ms total) 46: 46: [----------] 4 tests from MimicTest 46: [ RUN ] MimicTest.OneQuantumMol 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to -569164259 46: Generated 10 of the 10 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 10 of the 10 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 21.00 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 46: NVE simulation with an initial temperature of zero: will use a Verlet 46: buffer of 10%. Check your energy drift! 46: 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 46: 46: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 46: Reading frame 0 time 0.000 Last frame 0 time 0.000 46: 46: NOTE: 69 % of the run time was spent in domain decomposition, 46: 5 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: NOTE: 5 % of the run time was spent communicating energies, 46: you might want to increase some nst* mdp options 46: 46: Core t (s) Wall t (s) (%) 46: Time: 3.760 0.976 385.2 46: (ns/day) (hour/ns) 46: Performance: 0.089 271.107 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MimicTest.OneQuantumMol (2790 ms) 46: [ RUN ] MimicTest.AllQuantumMol 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to 400315217 46: Generated 10 of the 10 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 10 of the 10 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 21.00 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 46: NVE simulation with an initial temperature of zero: will use a Verlet 46: buffer of 10%. Check your energy drift! 46: 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 46: 46: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 46: Reading frame 0 time 0.000 Last frame 0 time 0.000 46: 46: NOTE: 71 % of the run time was spent in domain decomposition, 46: 4 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: NOTE: 5 % of the run time was spent communicating energies, 46: you might want to increase some nst* mdp options 46: 46: Core t (s) Wall t (s) (%) 46: Time: 3.648 0.948 384.8 46: (ns/day) (hour/ns) 46: Performance: 0.091 263.327 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MimicTest.AllQuantumMol (2752 ms) 46: [ RUN ] MimicTest.TwoQuantumMol 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to -660827173 46: Generated 10 of the 10 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 10 of the 10 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 21.00 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 46: NVE simulation with an initial temperature of zero: will use a Verlet 46: buffer of 10%. Check your energy drift! 46: 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 46: 46: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 46: Reading frame 0 time 0.000 Last frame 0 time 0.000 46: 46: NOTE: 71 % of the run time was spent in domain decomposition, 46: 4 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: NOTE: 5 % of the run time was spent communicating energies, 46: you might want to increase some nst* mdp options 46: 46: Core t (s) Wall t (s) (%) 46: Time: 3.648 0.948 384.8 46: (ns/day) (hour/ns) 46: Performance: 0.091 263.329 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MimicTest.TwoQuantumMol (2771 ms) 46: [ RUN ] MimicTest.BondCuts 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to -1718367134 46: Generated 2211 of the 2211 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 2211 of the 2211 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 46: Number of degrees of freedom in T-Coupling group rest is 66.00 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 46: NVE simulation: will use the initial temperature of 300.368 K for 46: determining the Verlet buffer size 46: 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/ala.gro' 46: 46: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 46: Reading frame 0 time 0.000 Last frame 0 time 0.000 46: 46: NOTE: 62 % of the run time was spent in domain decomposition, 46: 7 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: NOTE: 5 % of the run time was spent communicating energies, 46: you might want to increase some nst* mdp options 46: 46: Core t (s) Wall t (s) (%) 46: Time: 3.792 0.984 385.4 46: (ns/day) (hour/ns) 46: Performance: 0.088 273.327 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 46: Calculated rlist for 1x1 atom pair-list as 1.034 nm, buffer size 0.034 nm 46: Set rlist, assuming 4x4 atom pair-list, to 1.025 nm, buffer size 0.025 nm 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: This run will generate roughly 0 Mb of data 46: [ OK ] MimicTest.BondCuts (2753 ms) 46: [----------] 4 tests from MimicTest (11066 ms total) 46: 46: [----------] 1 test from MultiSimTerminationTest 46: [ RUN ] MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 46: [ OK ] MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (0 ms) 46: [----------] 1 test from MultiSimTerminationTest (0 ms total) 46: 46: [----------] 3 tests from PmeTest 46: [ RUN ] PmeTest.ReproducesEnergies 46: Setting the LD random seed to -589027243 46: Generated 8 of the 10 non-bonded parameter combinations 46: Excluding 2 bonded neighbours molecule type 'Methanol' 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 12.00 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_input.mdp]: 46: NVE simulation: will use the initial temperature of 1046.791 K for 46: determining the Verlet buffer size 46: 46: Estimate for the relative computational load of the PME mesh part: 1.00 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_input.mdp]: 46: The optimal PME mesh load for parallel simulations is below 0.5 46: and for highly parallel simulations between 0.25 and 0.33, 46: for higher performance, increase the cut-off and the PME grid spacing. 46: 46: 46: 46: There were 2 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 20 steps, 0.0 ps. 46: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 46: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 46: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: Calculating fourier grid dimensions for X Y Z 46: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 46: This run will generate roughly 0 Mb of data 46: 46: Writing final coordinates. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 17.493 4.420 395.8 46: (ns/day) (hour/ns) 46: Performance: 0.411 58.464 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeAuto.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 20 steps, 0.0 ps. 46: 46: Writing final coordinates. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 17.559 4.436 395.8 46: (ns/day) (hour/ns) 46: Performance: 0.409 58.676 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeOnCpu.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 20 steps, 0.0 ps. 46: 46: Writing final coordinates. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 17.539 4.432 395.7 46: (ns/day) (hour/ns) 46: Performance: 0.409 58.623 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeOnCpuTune.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] PmeTest.ReproducesEnergies (17353 ms) 46: [ RUN ] PmeTest.ScalesTheBox 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to 1526660481 46: Generated 8 of the 10 non-bonded parameter combinations 46: Excluding 2 bonded neighbours molecule type 'Methanol' 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 12.00 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 46: NVE simulation: will use the initial temperature of 1046.791 K for 46: determining the Verlet buffer size 46: 46: Estimate for the relative computational load of the PME mesh part: 1.00 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 46: The optimal PME mesh load for parallel simulations is below 0.5 46: and for highly parallel simulations between 0.25 and 0.33, 46: for higher performance, increase the cut-off and the PME grid spacing. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 0 steps, 0.0 ps. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 0.862 0.268 321.8 46: (ns/day) (hour/ns) 46: Performance: 0.323 74.413 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_spc-and-methanol_PmeOnCpu.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 46: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 46: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: Calculating fourier grid dimensions for X Y Z 46: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 46: This run will generate roughly 0 Mb of data 46: [ OK ] PmeTest.ScalesTheBox (1526 ms) 46: [ RUN ] PmeTest.ScalesTheBoxWithWalls 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to 411658875 46: Generated 8 of the 10 non-bonded parameter combinations 46: Excluding 2 bonded neighbours molecule type 'Methanol' 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Searching the wall atom type(s) 46: Number of degrees of freedom in T-Coupling group rest is 13.00 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 46: NVE simulation: will use the initial temperature of 966.268 K for 46: determining the Verlet buffer size 46: 46: Estimate for the relative computational load of the PME mesh part: 1.00 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 46: The optimal PME mesh load for parallel simulations is below 0.5 46: and for highly parallel simulations between 0.25 and 0.33, 46: for higher performance, increase the cut-off and the PME grid spacing. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 0 steps, 0.0 ps. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 0.846 0.260 325.7 46: (ns/day) (hour/ns) 46: Performance: 0.332 72.199 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_spc-and-methanol_PmeOnCpu.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 46: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 46: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: Calculating fourier grid dimensions for X Y Z 46: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 46: This run will generate roughly 0 Mb of data 46: [ OK ] PmeTest.ScalesTheBoxWithWalls (2546 ms) 46: [----------] 3 tests from PmeTest (21425 ms total) 46: 46: [----------] 1 test from ReplicaExchangeTerminationTest 46: [ RUN ] ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 46: [ OK ] ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (0 ms) 46: [----------] 1 test from ReplicaExchangeTerminationTest (0 ms total) 46: 46: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 330891 of the 330891 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 330891 of the 330891 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = -4.7991032e+01 46: Maximum force = 1.8629654e+02 on atom 13 46: Norm of force = 8.7722033e+01 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (5611 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 330891 of the 330891 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 330891 of the 330891 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 3.02331e+02 on atom 3 46: F-Norm = 1.18024e+02 46: 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = -5.5862015e+01 46: Maximum force = 4.2728922e+02 on atom 13 46: Norm of force = 1.8453521e+02 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (7672 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: Number of degrees of freedom in T-Coupling group System is 22.00 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = 3.1937708e+02 46: Maximum force = 9.9988643e+03 on atom 9 46: Norm of force = 4.6166993e+03 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 turning H bonds into constraints... 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (5856 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: 46: NOTE 3 [file glycine_vacuo.top, line 12]: 46: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 46: 46: Number of degrees of freedom in T-Coupling group System is 22.00 46: 46: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 4 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 2.41575e+04 on atom 10 46: F-Norm = 1.18451e+04 46: 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = 1.5174438e+02 46: Maximum force = 7.4208867e+03 on atom 9 46: Norm of force = 3.5692995e+03 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 turning H bonds into constraints... 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (7999 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 2145 of the 2145 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 2145 of the 2145 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 46: 46: NOTE 3 [file unknown]: 46: You are using constraints on all bonds, whereas the forcefield has been 46: parametrized only with constraints involving hydrogen atoms. We suggest 46: using constraints = h-bonds instead, this will also improve performance. 46: 46: Cleaning up constraints and constant bonded interactions with virtual sites 46: Removed 18 Angles with virtual sites, 21 left 46: Removed 10 Proper Dih.s with virtual sites, 44 left 46: Converted 15 Constraints with virtual sites to connections, 7 left 46: Number of degrees of freedom in T-Coupling group System is 23.00 46: 46: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 4 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = -1.5698407e+02 46: Maximum force = 4.5705338e+02 on atom 17 46: Norm of force = 1.8328396e+02 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 turning all bonds into constraints... 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9491 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 2145 of the 2145 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 2145 of the 2145 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 46: 46: NOTE 3 [file unknown]: 46: You are using constraints on all bonds, whereas the forcefield has been 46: parametrized only with constraints involving hydrogen atoms. We suggest 46: using constraints = h-bonds instead, this will also improve performance. 46: 46: 46: NOTE 4 [file unknown]: 46: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 46: 46: Cleaning up constraints and constant bonded interactions with virtual sites 46: Removed 18 Angles with virtual sites, 21 left 46: Removed 10 Proper Dih.s with virtual sites, 44 left 46: Converted 15 Constraints with virtual sites to connections, 7 left 46: Number of degrees of freedom in T-Coupling group System is 23.00 46: 46: NOTE 5 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 5 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 1.06801e+03 on atom 28 46: F-Norm = 4.26916e+02 46: 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = -1.6941205e+02 46: Maximum force = 2.1835092e+02 on atom 17 46: Norm of force = 7.9223492e+01 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 turning all bonds into constraints... 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13325 ms) 46: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (49955 ms total) 46: 46: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 1 of the 1 non-bonded parameter combinations 46: Excluding 1 bonded neighbours molecule type 'Argon' 46: Number of degrees of freedom in T-Coupling group System is 33.00 46: 46: There were 2 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents converged to Fmax < 10 in 1 steps 46: Potential Energy = -9.7425687e-01 46: Maximum force = 4.0132279e+00 on atom 3 46: Norm of force = 1.6383933e+00 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (2255 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 1 of the 1 non-bonded parameter combinations 46: Excluding 1 bonded neighbours molecule type 'Argon' 46: Number of degrees of freedom in T-Coupling group System is 33.00 46: 46: There were 2 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 4.01323e+00 on atom 3 46: F-Norm = 1.63839e+00 46: 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 46: Potential Energy = -9.9064195e-01 46: Maximum force = 2.5781672e+00 on atom 3 46: Norm of force = 1.0525324e+00 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3085 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: 46: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 46: 46: Generated 1 of the 1 non-bonded parameter combinations 46: Excluding 1 bonded neighbours molecule type 'Argon' 46: Number of degrees of freedom in T-Coupling group System is 33.00 46: 46: There were 2 notes 46: 46: There was 1 warning 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = 3.1939685e+02 46: Maximum force = 9.9704248e+03 on atom 9 46: Norm of force = 4.6227568e+03 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (5036 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 2.41672e+04 on atom 10 46: F-Norm = 1.19357e+04 46: 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = 1.5625764e+02 46: Maximum force = 7.5018237e+03 on atom 9 46: Norm of force = 3.6139019e+03 46: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (7039 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 46: 46: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: 46: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: 46: There was 1 warning 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (70 ms) 46: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (17489 ms total) 46: 46: [----------] Global test environment tear-down 46: [==========] 22 tests from 7 test cases ran. (99956 ms total) 46: [ PASSED ] 22 tests. 46: 46: YOU HAVE 4 DISABLED TESTS 46: 46/52 Test #46: MdrunMpiTests ....................... Passed 99.97 sec test 47 Start 47: MdrunMpiCoordinationTestsOneRank 47: Test command: /<>/build/basic/bin/mdrun-mpi-coordination-test "-ntmpi" "1" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MdrunMpiCoordinationTestsOneRank.xml" 47: Test timeout computed to be: 480 47: [==========] Running 27 tests from 3 test cases. 47: [----------] Global test environment set-up. 47: [----------] 1 test from BasicPropagators/PeriodicActionsTest 47: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.004 0.004 99.1 47: (ns/day) (hour/ns) 47: Performance: 379.557 0.063 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 653.090 0.037 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 782.099 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 739.567 0.032 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 793.380 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 847.983 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (44 ms) 47: [----------] 1 test from BasicPropagators/PeriodicActionsTest (44 ms total) 47: 47: [----------] 18 tests from PropagatorsWithCoupling/PeriodicActionsTest 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 705.681 0.034 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 743.046 0.032 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 755.901 0.032 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 840.348 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 882.860 0.027 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 869.036 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (31 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 911.600 0.026 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 863.917 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 835.448 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 827.147 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 800.493 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 762.922 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (29 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 876.329 0.027 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 738.149 0.033 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 767.388 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 868.546 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 745.925 0.032 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 753.589 0.032 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 851.499 0.028 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 781.206 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 817.380 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 840.119 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 814.786 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 772.101 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 927.102 0.026 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 817.706 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 837.834 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 700.465 0.034 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 786.492 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 788.405 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 853.386 0.028 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 713.279 0.034 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 777.460 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 796.045 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 913.086 0.026 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 826.703 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 857.305 0.028 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 697.689 0.034 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 848.567 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 856.590 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 841.611 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 850.676 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (29 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 805.938 0.030 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 863.191 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 817.923 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.8 47: (ns/day) (hour/ns) 47: Performance: 845.655 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 776.187 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 825.264 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 896.086 0.027 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 825.374 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 794.505 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 812.422 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 874.215 0.027 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.8 47: (ns/day) (hour/ns) 47: Performance: 860.538 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (29 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 882.733 0.027 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 841.841 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 877.203 0.027 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 880.588 0.027 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 855.519 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 863.433 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 845.422 0.028 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 871.988 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 847.633 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 784.789 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 687.720 0.035 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 812.100 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (29 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 943.718 0.025 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 843.108 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 806.677 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 826.814 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 791.342 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 876.703 0.027 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 825.374 0.029 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.6 47: (ns/day) (hour/ns) 47: Performance: 727.257 0.033 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 706.166 0.034 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.4 47: (ns/day) (hour/ns) 47: Performance: 802.370 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.7 47: (ns/day) (hour/ns) 47: Performance: 775.600 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 777.656 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 795.634 0.030 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 868.668 0.028 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 823.719 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 808.689 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 597.072 0.040 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 737.001 0.033 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (31 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.3 47: (ns/day) (hour/ns) 47: Performance: 820.319 0.029 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 833.639 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 779.427 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 748.190 0.032 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 769.978 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.4 47: (ns/day) (hour/ns) 47: Performance: 819.337 0.029 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 851.499 0.028 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 761.601 0.032 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 783.890 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 879.582 0.027 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 809.965 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 769.786 0.031 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (30 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.9 47: (ns/day) (hour/ns) 47: Performance: 673.363 0.036 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 800.701 0.030 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 754.420 0.032 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 717.767 0.033 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 697.057 0.034 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 730.967 0.033 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (31 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 778.147 0.031 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 689.722 0.035 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 735.945 0.033 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 702.863 0.034 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 607.554 0.040 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 699.749 0.034 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (32 ms) 47: [----------] 18 tests from PropagatorsWithCoupling/PeriodicActionsTest (541 ms total) 47: 47: [----------] 8 tests from PropagatorsWithConstraints/PeriodicActionsTest 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 641.795 0.037 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.7 47: (ns/day) (hour/ns) 47: Performance: 478.976 0.050 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 576.133 0.042 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 556.010 0.043 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 586.221 0.041 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 610.625 0.039 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1596 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 589.136 0.041 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 591.966 0.041 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 490.728 0.049 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 565.607 0.042 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.003 98.2 47: (ns/day) (hour/ns) 47: Performance: 586.891 0.041 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 592.935 0.040 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1577 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 615.505 0.039 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 668.467 0.036 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 632.959 0.038 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 565.503 0.042 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 593.049 0.040 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 581.792 0.041 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1582 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.8 47: (ns/day) (hour/ns) 47: Performance: 560.972 0.043 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 443.911 0.054 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 553.314 0.043 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 598.988 0.040 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.3 47: (ns/day) (hour/ns) 47: Performance: 556.915 0.043 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.8 47: (ns/day) (hour/ns) 47: Performance: 558.885 0.043 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1586 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.0 47: (ns/day) (hour/ns) 47: Performance: 522.793 0.046 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.0 47: (ns/day) (hour/ns) 47: Performance: 534.078 0.045 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.0 47: (ns/day) (hour/ns) 47: Performance: 549.024 0.044 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 616.429 0.039 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 633.415 0.038 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.6 47: (ns/day) (hour/ns) 47: Performance: 485.048 0.049 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1584 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 604.988 0.040 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 587.787 0.041 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.3 47: (ns/day) (hour/ns) 47: Performance: 574.468 0.042 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 602.385 0.040 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 601.151 0.040 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.3 47: (ns/day) (hour/ns) 47: Performance: 545.958 0.044 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1574 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 558.835 0.043 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.6 47: (ns/day) (hour/ns) 47: Performance: 524.484 0.046 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.6 47: (ns/day) (hour/ns) 47: Performance: 522.084 0.046 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.6 47: (ns/day) (hour/ns) 47: Performance: 535.192 0.045 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 562.765 0.043 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 564.157 0.043 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1576 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 545.523 0.044 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.6 47: (ns/day) (hour/ns) 47: Performance: 515.057 0.047 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.6 47: (ns/day) (hour/ns) 47: Performance: 499.886 0.048 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 495.225 0.048 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.6 47: (ns/day) (hour/ns) 47: Performance: 546.734 0.044 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: 47: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 47: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 561.125 0.043 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 47: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1575 ms) 47: [----------] 8 tests from PropagatorsWithConstraints/PeriodicActionsTest (12650 ms total) 47: 47: [----------] Global test environment tear-down 47: [==========] 27 tests from 3 test cases ran. (13235 ms total) 47: [ PASSED ] 27 tests. 47/52 Test #47: MdrunMpiCoordinationTestsOneRank .... Passed 13.25 sec test 48 Start 48: MdrunMpiCoordinationTestsTwoRanks 48: Test command: /<>/build/basic/bin/mdrun-mpi-coordination-test "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/MdrunMpiCoordinationTestsTwoRanks.xml" 48: Test timeout computed to be: 480 48: [==========] Running 27 tests from 3 test cases. 48: [----------] Global test environment set-up. 48: [----------] 1 test from BasicPropagators/PeriodicActionsTest 48: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.3%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.0%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.004 197.3 48: (ns/day) (hour/ns) 48: Performance: 414.590 0.058 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 12.5%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 5.3%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: NOTE: 5.3 % of the available CPU time was lost due to load imbalance 48: in the domain decomposition. 48: You can consider manually changing the decomposition (option -dd); 48: e.g. by using fewer domains along the box dimension in which there is 48: considerable inhomogeneity in the simulated system. 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.8 48: (ns/day) (hour/ns) 48: Performance: 642.130 0.037 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 20.6%. 48: The balanceable part of the MD step is 48%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 9.8%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: NOTE: 9.8 % of the available CPU time was lost due to load imbalance 48: in the domain decomposition. 48: You can consider manually changing the decomposition (option -dd); 48: e.g. by using fewer domains along the box dimension in which there is 48: considerable inhomogeneity in the simulated system. 48: 48: NOTE: 35 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.6 48: (ns/day) (hour/ns) 48: Performance: 535.983 0.045 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 21.7%. 48: The balanceable part of the MD step is 45%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 9.9%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: NOTE: 9.9 % of the available CPU time was lost due to load imbalance 48: in the domain decomposition. 48: You can consider manually changing the decomposition (option -dd); 48: e.g. by using fewer domains along the box dimension in which there is 48: considerable inhomogeneity in the simulated system. 48: 48: NOTE: 35 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 555.634 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.5%. 48: The balanceable part of the MD step is 41%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.7%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 632.115 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.5%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.7%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 515.229 0.047 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (55 ms) 48: [----------] 1 test from BasicPropagators/PeriodicActionsTest (55 ms total) 48: 48: [----------] 18 tests from PropagatorsWithCoupling/PeriodicActionsTest 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 7.0%. 48: The balanceable part of the MD step is 41%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.9%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 673.179 0.036 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.1%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.6%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.1 48: (ns/day) (hour/ns) 48: Performance: 635.834 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.6%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.4%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 652.260 0.037 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.6%. 48: The balanceable part of the MD step is 39%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.2%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.8 48: (ns/day) (hour/ns) 48: Performance: 655.906 0.037 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 4.8%. 48: The balanceable part of the MD step is 35%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.7%. 48: 48: 48: NOTE: 38 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.4 48: (ns/day) (hour/ns) 48: Performance: 596.465 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 4.9%. 48: The balanceable part of the MD step is 43%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.1%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 507.630 0.047 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (38 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.9%. 48: The balanceable part of the MD step is 39%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.3%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 38 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.6 48: (ns/day) (hour/ns) 48: Performance: 617.603 0.039 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.8%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.9%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.0 48: (ns/day) (hour/ns) 48: Performance: 672.811 0.036 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 7.7%. 48: The balanceable part of the MD step is 41%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 3.2%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 39 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.7 48: (ns/day) (hour/ns) 48: Performance: 615.198 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.2%. 48: The balanceable part of the MD step is 43%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.4%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.8 48: (ns/day) (hour/ns) 48: Performance: 607.224 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 4.7%. 48: The balanceable part of the MD step is 35%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.6%. 48: 48: 48: NOTE: 39 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.8 48: (ns/day) (hour/ns) 48: Performance: 612.751 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.5%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.7%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 615.567 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 4.2%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.8%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 641.428 0.037 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 4.3%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.8%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.1 48: (ns/day) (hour/ns) 48: Performance: 658.887 0.036 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.9%. 48: The balanceable part of the MD step is 40%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.2%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.2 48: (ns/day) (hour/ns) 48: Performance: 644.717 0.037 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.8%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.6%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.6 48: (ns/day) (hour/ns) 48: Performance: 597.565 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 4.7%. 48: The balanceable part of the MD step is 43%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.0%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 595.600 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.9%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.4%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.6 48: (ns/day) (hour/ns) 48: Performance: 613.055 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (38 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 523.860 0.046 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.4 48: (ns/day) (hour/ns) 48: Performance: 670.833 0.036 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.7 48: (ns/day) (hour/ns) 48: Performance: 607.703 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 641.561 0.037 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.4 48: (ns/day) (hour/ns) 48: Performance: 642.431 0.037 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 708.725 0.034 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (39 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 648.245 0.037 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.2 48: (ns/day) (hour/ns) 48: Performance: 638.734 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 194.9 48: (ns/day) (hour/ns) 48: Performance: 663.035 0.036 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.2 48: (ns/day) (hour/ns) 48: Performance: 646.340 0.037 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.5 48: (ns/day) (hour/ns) 48: Performance: 717.976 0.033 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 194.4 48: (ns/day) (hour/ns) 48: Performance: 680.691 0.035 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (37 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 45 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.1 48: (ns/day) (hour/ns) 48: Performance: 448.418 0.054 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.0 48: (ns/day) (hour/ns) 48: Performance: 577.917 0.042 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 572.546 0.042 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 562.920 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 557.722 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 558.227 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 567.039 0.042 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 581.243 0.041 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.8 48: (ns/day) (hour/ns) 48: Performance: 563.306 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.8 48: (ns/day) (hour/ns) 48: Performance: 574.093 0.042 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 567.744 0.042 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 197.0 48: (ns/day) (hour/ns) 48: Performance: 550.988 0.044 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (40 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.6 48: (ns/day) (hour/ns) 48: Performance: 562.740 0.043 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 561.253 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 551.777 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 552.222 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 542.879 0.044 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 551.851 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (40 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 566.961 0.042 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.8 48: (ns/day) (hour/ns) 48: Performance: 556.462 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 565.218 0.042 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 546.200 0.044 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 548.144 0.044 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 527.764 0.045 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (40 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.9 48: (ns/day) (hour/ns) 48: Performance: 571.431 0.042 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.9 48: (ns/day) (hour/ns) 48: Performance: 552.817 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 562.201 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 558.354 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.7 48: (ns/day) (hour/ns) 48: Performance: 602.886 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.3 48: (ns/day) (hour/ns) 48: Performance: 639.132 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (40 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.2 48: (ns/day) (hour/ns) 48: Performance: 612.872 0.039 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.5 48: (ns/day) (hour/ns) 48: Performance: 602.091 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 584.718 0.041 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 524.217 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 642.130 0.037 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 608.694 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (39 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 577.808 0.042 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.6 48: (ns/day) (hour/ns) 48: Performance: 604.098 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.7 48: (ns/day) (hour/ns) 48: Performance: 603.861 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 190.4 48: (ns/day) (hour/ns) 48: Performance: 637.809 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.8 48: (ns/day) (hour/ns) 48: Performance: 599.834 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.4 48: (ns/day) (hour/ns) 48: Performance: 610.564 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (39 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.2%. 48: The balanceable part of the MD step is 51%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 3.2%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.6 48: (ns/day) (hour/ns) 48: Performance: 502.988 0.048 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.6%. 48: The balanceable part of the MD step is 46%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.6%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 194.5 48: (ns/day) (hour/ns) 48: Performance: 525.850 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.5%. 48: The balanceable part of the MD step is 53%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 3.4%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 194.3 48: (ns/day) (hour/ns) 48: Performance: 554.684 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 7.8%. 48: The balanceable part of the MD step is 51%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 4.0%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 194.5 48: (ns/day) (hour/ns) 48: Performance: 530.514 0.045 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 7.5%. 48: The balanceable part of the MD step is 51%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 3.8%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 194.5 48: (ns/day) (hour/ns) 48: Performance: 531.819 0.045 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.8%. 48: The balanceable part of the MD step is 52%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 3.5%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 194.3 48: (ns/day) (hour/ns) 48: Performance: 553.637 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (40 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.0%. 48: The balanceable part of the MD step is 48%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.9%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 558.354 0.043 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.5%. 48: The balanceable part of the MD step is 51%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.8%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 585.858 0.041 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.0%. 48: The balanceable part of the MD step is 51%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.5%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.7 48: (ns/day) (hour/ns) 48: Performance: 607.254 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.8%. 48: The balanceable part of the MD step is 50%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.9%. 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.1 48: (ns/day) (hour/ns) 48: Performance: 619.498 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.6%. 48: The balanceable part of the MD step is 51%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.8%. 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 627.703 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 11.6%. 48: The balanceable part of the MD step is 49%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 5.7%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: NOTE: 5.7 % of the available CPU time was lost due to load imbalance 48: in the domain decomposition. 48: You can consider manually changing the decomposition (option -dd); 48: e.g. by using fewer domains along the box dimension in which there is 48: considerable inhomogeneity in the simulated system. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.7 48: (ns/day) (hour/ns) 48: Performance: 603.388 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (39 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 194.0 48: (ns/day) (hour/ns) 48: Performance: 582.012 0.041 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 193.9 48: (ns/day) (hour/ns) 48: Performance: 598.174 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 193.4 48: (ns/day) (hour/ns) 48: Performance: 613.269 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 192.4 48: (ns/day) (hour/ns) 48: Performance: 625.124 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.1 48: (ns/day) (hour/ns) 48: Performance: 595.169 0.040 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 193.9 48: (ns/day) (hour/ns) 48: Performance: 612.537 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (37 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.7 48: (ns/day) (hour/ns) 48: Performance: 608.484 0.039 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.5 48: (ns/day) (hour/ns) 48: Performance: 627.384 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.6 48: (ns/day) (hour/ns) 48: Performance: 638.768 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.7 48: (ns/day) (hour/ns) 48: Performance: 622.691 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.8 48: (ns/day) (hour/ns) 48: Performance: 619.498 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.6 48: (ns/day) (hour/ns) 48: Performance: 628.568 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (37 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.3 48: (ns/day) (hour/ns) 48: Performance: 596.581 0.040 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.1 48: (ns/day) (hour/ns) 48: Performance: 619.996 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.0 48: (ns/day) (hour/ns) 48: Performance: 626.045 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.3 48: (ns/day) (hour/ns) 48: Performance: 608.003 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 626.586 0.038 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.2 48: (ns/day) (hour/ns) 48: Performance: 622.314 0.039 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (38 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 494.370 0.049 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.9 48: (ns/day) (hour/ns) 48: Performance: 576.592 0.042 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 573.452 0.042 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 547.098 0.044 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 560.181 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 556.035 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (39 ms) 48: [----------] 18 tests from PropagatorsWithCoupling/PeriodicActionsTest (702 ms total) 48: 48: [----------] 8 tests from PropagatorsWithConstraints/PeriodicActionsTest 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 0.6%. 48: The balanceable part of the MD step is 43%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.3%. 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.3 48: (ns/day) (hour/ns) 48: Performance: 510.723 0.047 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.6%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.2%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 519.969 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.6%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.1%. 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.3 48: (ns/day) (hour/ns) 48: Performance: 485.048 0.049 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.3%. 48: The balanceable part of the MD step is 43%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.0%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 529.102 0.045 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.1%. 48: The balanceable part of the MD step is 39%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.2%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 537.058 0.045 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.3%. 48: The balanceable part of the MD step is 41%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.4%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 538.396 0.045 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1656 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.7%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.7%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 520.079 0.046 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.1%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.9%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 509.498 0.047 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.1%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.9%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.9 48: (ns/day) (hour/ns) 48: Performance: 524.016 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB got disabled because it was unsuitable to use. 48: Average load imbalance: 5.2%. 48: The balanceable part of the MD step is 46%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.4%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.9 48: (ns/day) (hour/ns) 48: Performance: 521.002 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.4%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.0%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 540.450 0.044 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.6%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.7%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 505.319 0.047 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1641 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 503.872 0.048 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 525.177 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 551.802 0.043 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 479.069 0.050 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 500.454 0.048 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 533.454 0.045 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1634 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 516.071 0.047 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 527.335 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 528.557 0.045 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 523.994 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 442.000 0.054 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.6 48: (ns/day) (hour/ns) 48: Performance: 520.584 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1631 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 451.723 0.053 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.6 48: (ns/day) (hour/ns) 48: Performance: 475.703 0.050 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 466.588 0.051 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 477.843 0.050 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.6 48: (ns/day) (hour/ns) 48: Performance: 486.158 0.049 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 508.762 0.047 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1640 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.3 48: (ns/day) (hour/ns) 48: Performance: 490.454 0.049 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 525.155 0.046 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.3 48: (ns/day) (hour/ns) 48: Performance: 510.236 0.047 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.8 48: (ns/day) (hour/ns) 48: Performance: 507.923 0.047 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.008 0.004 196.9 48: (ns/day) (hour/ns) 48: Performance: 383.288 0.063 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.008 0.004 197.0 48: (ns/day) (hour/ns) 48: Performance: 380.260 0.063 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1658 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 0.6%. 48: The balanceable part of the MD step is 54%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.3%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 193.9 48: (ns/day) (hour/ns) 48: Performance: 461.641 0.052 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.4%. 48: The balanceable part of the MD step is 53%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.7%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 193.6 48: (ns/day) (hour/ns) 48: Performance: 468.914 0.051 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.1%. 48: The balanceable part of the MD step is 54%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.6%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 195.1 48: (ns/day) (hour/ns) 48: Performance: 431.837 0.056 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.1%. 48: The balanceable part of the MD step is 53%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.6%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.9 48: (ns/day) (hour/ns) 48: Performance: 446.792 0.054 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.2%. 48: The balanceable part of the MD step is 54%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.7%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.008 0.004 195.8 48: (ns/day) (hour/ns) 48: Performance: 375.303 0.064 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.0%. 48: The balanceable part of the MD step is 54%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.6%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.8 48: (ns/day) (hour/ns) 48: Performance: 465.882 0.052 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1643 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 195.3 48: (ns/day) (hour/ns) 48: Performance: 421.165 0.057 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.004 195.4 48: (ns/day) (hour/ns) 48: Performance: 408.961 0.059 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 194.3 48: (ns/day) (hour/ns) 48: Performance: 435.670 0.055 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.004 194.2 48: (ns/day) (hour/ns) 48: Performance: 390.603 0.061 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 193.9 48: (ns/day) (hour/ns) 48: Performance: 452.021 0.053 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: 48: NOTE 1 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 48: Changing nstlist from 8 to 25, rlist from 0.759 to 0.912 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.9 48: (ns/day) (hour/ns) 48: Performance: 443.687 0.054 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 48: Opened /<>/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1646 ms) 48: [----------] 8 tests from PropagatorsWithConstraints/PeriodicActionsTest (13151 ms total) 48: 48: [----------] Global test environment tear-down 48: [==========] 27 tests from 3 test cases ran. (13908 ms total) 48: [ PASSED ] 27 tests. 48/52 Test #48: MdrunMpiCoordinationTestsTwoRanks ... Passed 13.93 sec test 49 Start 49: GmxapiExternalInterfaceTests 49: Test command: /<>/build/basic/bin/gmxapi-test "-ntomp" "2" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/GmxapiExternalInterfaceTests.xml" 49: Test timeout computed to be: 600 49: [==========] Running 9 tests from 2 test cases. 49: [----------] Global test environment set-up. 49: [----------] 8 tests from GmxApiTest 49: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD 49: Setting the LD random seed to -924042802 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 2 steps, 0.0 ps. 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.019 0.005 396.2 49: (ns/day) (hour/ns) 49: Performance: 104.235 0.230 49: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (332 ms) 49: [ RUN ] GmxApiTest.SystemConstruction 49: Setting the LD random seed to -334140833 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: [ OK ] GmxApiTest.SystemConstruction (262 ms) 49: [ RUN ] GmxApiTest.SaneVersionComparisons 49: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 49: [ RUN ] GmxApiTest.VersionNamed0_1_Features 49: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) 49: [ RUN ] GmxApiTest.RunnerBasicMD 49: Setting the LD random seed to -1343907458 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 2 steps, 0.0 ps. 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.014 0.003 394.1 49: (ns/day) (hour/ns) 49: Performance: 146.006 0.164 49: [ OK ] GmxApiTest.RunnerBasicMD (273 ms) 49: [ RUN ] GmxApiTest.RunnerReinitialize 49: Setting the LD random seed to -1005254231 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 20 steps, 0.0 ps. 49: 49: 49: Received the remote INT/TERM signal, stopping within 50 steps 49: 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.020 0.005 396.0 49: (ns/day) (hour/ns) 49: Performance: 696.904 0.034 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 20 steps, 0.0 ps. 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.015 0.004 394.9 49: (ns/day) (hour/ns) 49: Performance: 961.172 0.025 49: [ OK ] GmxApiTest.RunnerReinitialize (286 ms) 49: [ RUN ] GmxApiTest.RunnerContinuedMD 49: Setting the LD random seed to -717975800 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 10 steps, 0.0 ps. 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.016 0.004 395.0 49: (ns/day) (hour/ns) 49: Performance: 467.047 0.051 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Overriding nsteps with value passed on the command line: 20 steps, 0.0391 ps 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 49: 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 20 steps, 0.0 ps. 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.016 0.004 395.0 49: (ns/day) (hour/ns) 49: Performance: 897.667 0.027 49: [ OK ] GmxApiTest.RunnerContinuedMD (285 ms) 49: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient 49: Setting the LD random seed to 1537997146 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 1, rlist from 1.041 to 1 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 3 steps, 0.0 ps. 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.014 0.004 394.0 49: (ns/day) (hour/ns) 49: Performance: 186.285 0.129 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Overriding nsteps with value passed on the command line: 6 steps, 0.0117 ps 49: Changing nstlist from 10 to 1, rlist from 1.041 to 1 49: 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 6 steps, 0.0 ps. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.011 0.003 393.9 49: (ns/day) (hour/ns) 49: Performance: 121.665 0.197 49: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (280 ms) 49: [----------] 8 tests from GmxApiTest (1722 ms total) 49: 49: [----------] 1 test from GmxApiBasicTest 49: [ RUN ] GmxApiBasicTest.Status 49: [ OK ] GmxApiBasicTest.Status (0 ms) 49: [----------] 1 test from GmxApiBasicTest (1 ms total) 49: 49: [----------] Global test environment tear-down 49: [==========] 9 tests from 2 test cases ran. (1723 ms total) 49: [ PASSED ] 9 tests. 49/52 Test #49: GmxapiExternalInterfaceTests ........ Passed 1.73 sec test 50 Start 50: GmxapiMpiTests 50: Test command: /<>/build/basic/bin/gmxapi-mpi-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/GmxapiMpiTests.xml" 50: Test timeout computed to be: 600 50: [==========] Running 9 tests from 2 test cases. 50: [----------] Global test environment set-up. 50: [----------] 8 tests from GmxApiTest 50: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD 50: Setting the LD random seed to -2073084386 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 2 steps, 0.0 ps. 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.014 0.003 395.3 50: (ns/day) (hour/ns) 50: Performance: 146.986 0.163 50: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (311 ms) 50: [ RUN ] GmxApiTest.SystemConstruction 50: Setting the LD random seed to -1906465430 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: [ OK ] GmxApiTest.SystemConstruction (268 ms) 50: [ RUN ] GmxApiTest.SaneVersionComparisons 50: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 50: [ RUN ] GmxApiTest.VersionNamed0_1_Features 50: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) 50: [ RUN ] GmxApiTest.RunnerBasicMD 50: Setting the LD random seed to 1690823101 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 2 steps, 0.0 ps. 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.015 0.004 394.2 50: (ns/day) (hour/ns) 50: Performance: 133.495 0.180 50: [ OK ] GmxApiTest.RunnerBasicMD (273 ms) 50: [ RUN ] GmxApiTest.RunnerReinitialize 50: Setting the LD random seed to 1184371844 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 20 steps, 0.0 ps. 50: 50: 50: Received the remote INT/TERM signal, stopping within 50 steps 50: 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.016 0.004 395.7 50: (ns/day) (hour/ns) 50: Performance: 875.512 0.027 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 20 steps, 0.0 ps. 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.014 0.003 395.3 50: (ns/day) (hour/ns) 50: Performance: 1031.619 0.023 50: [ OK ] GmxApiTest.RunnerReinitialize (281 ms) 50: [ RUN ] GmxApiTest.RunnerContinuedMD 50: Setting the LD random seed to 663601759 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 10 steps, 0.0 ps. 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.016 0.004 396.0 50: (ns/day) (hour/ns) 50: Performance: 453.367 0.053 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Overriding nsteps with value passed on the command line: 20 steps, 0.0391 ps 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.296 50: 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 20 steps, 0.0 ps. 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.013 0.003 395.5 50: (ns/day) (hour/ns) 50: Performance: 1059.262 0.023 50: [ OK ] GmxApiTest.RunnerContinuedMD (280 ms) 50: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient 50: Setting the LD random seed to -1518563548 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 1, rlist from 1.041 to 1 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 3 steps, 0.0 ps. 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.016 0.004 393.6 50: (ns/day) (hour/ns) 50: Performance: 167.316 0.143 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2020-Ubuntu-2020-2 (single precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Overriding nsteps with value passed on the command line: 6 steps, 0.0117 ps 50: Changing nstlist from 10 to 1, rlist from 1.041 to 1 50: 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 6 steps, 0.0 ps. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.009 0.002 392.4 50: (ns/day) (hour/ns) 50: Performance: 147.410 0.163 50: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (363 ms) 50: [----------] 8 tests from GmxApiTest (1776 ms total) 50: 50: [----------] 1 test from GmxApiBasicTest 50: [ RUN ] GmxApiBasicTest.Status 50: [ OK ] GmxApiBasicTest.Status (0 ms) 50: [----------] 1 test from GmxApiBasicTest (0 ms total) 50: 50: [----------] Global test environment tear-down 50: [==========] 9 tests from 2 test cases ran. (1777 ms total) 50: [ PASSED ] 9 tests. 50/52 Test #50: GmxapiMpiTests ...................... Passed 1.79 sec test 51 Start 51: GmxapiInternalInterfaceTests 51: Test command: /<>/build/basic/bin/workflow-details-test "-ntomp" "2" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/GmxapiInternalInterfaceTests.xml" 51: Test timeout computed to be: 600 51: [==========] Running 2 tests from 1 test case. 51: [----------] Global test environment set-up. 51: [----------] 2 tests from GmxApiTest 51: [ RUN ] GmxApiTest.BuildApiWorkflowImpl 51: Setting the LD random seed to -824844658 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: Generating 1-4 interactions: fudge = 0.5 51: Generated 331705 of the 331705 1-4 parameter combinations 51: Excluding 2 bonded neighbours molecule type 'SOL' 51: Excluding 3 bonded neighbours molecule type 'methane' 51: 51: NOTE 1 [file spc_and_methane.top, line 33]: 51: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 51: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 51: the time step of 2.0e-03 ps. 51: Maybe you forgot to change the constraints mdp option. 51: 51: Number of degrees of freedom in T-Coupling group System is 18.00 51: 51: NOTE 2 [file /<>/build/basic/src/api/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 51: You are using a plain Coulomb cut-off, which might produce artifacts. 51: You might want to consider using PME electrostatics. 51: 51: 51: 51: There were 2 notes 51: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 51: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 51: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 51: Note that mdrun will redetermine rlist based on the actual pair-list setup 51: This run will generate roughly 0 Mb of data 51: [ OK ] GmxApiTest.BuildApiWorkflowImpl (287 ms) 51: [ RUN ] GmxApiTest.CreateApiWorkflow 51: Setting the LD random seed to 977618206 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: Generating 1-4 interactions: fudge = 0.5 51: Generated 331705 of the 331705 1-4 parameter combinations 51: Excluding 2 bonded neighbours molecule type 'SOL' 51: Excluding 3 bonded neighbours molecule type 'methane' 51: 51: NOTE 1 [file spc_and_methane.top, line 33]: 51: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 51: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 51: the time step of 2.0e-03 ps. 51: Maybe you forgot to change the constraints mdp option. 51: 51: Number of degrees of freedom in T-Coupling group System is 18.00 51: 51: NOTE 2 [file /<>/build/basic/src/api/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 51: You are using a plain Coulomb cut-off, which might produce artifacts. 51: You might want to consider using PME electrostatics. 51: 51: 51: 51: There were 2 notes 51: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 51: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 51: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 51: Note that mdrun will redetermine rlist based on the actual pair-list setup 51: This run will generate roughly 0 Mb of data 51: [ OK ] GmxApiTest.CreateApiWorkflow (263 ms) 51: [----------] 2 tests from GmxApiTest (550 ms total) 51: 51: [----------] Global test environment tear-down 51: [==========] 2 tests from 1 test case ran. (550 ms total) 51: [ PASSED ] 2 tests. 51/52 Test #51: GmxapiInternalInterfaceTests ........ Passed 0.56 sec test 52 Start 52: GmxapiInternalsMpiTests 52: Test command: /<>/build/basic/bin/workflow-details-mpi-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic/Testing/Temporary/GmxapiInternalsMpiTests.xml" 52: Test timeout computed to be: 600 52: [==========] Running 2 tests from 1 test case. 52: [----------] Global test environment set-up. 52: [----------] 2 tests from GmxApiTest 52: [ RUN ] GmxApiTest.BuildApiWorkflowImpl 52: Setting the LD random seed to -568279133 52: Generated 331705 of the 331705 non-bonded parameter combinations 52: Generating 1-4 interactions: fudge = 0.5 52: Generated 331705 of the 331705 1-4 parameter combinations 52: Excluding 2 bonded neighbours molecule type 'SOL' 52: Excluding 3 bonded neighbours molecule type 'methane' 52: 52: NOTE 1 [file spc_and_methane.top, line 33]: 52: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 52: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 52: the time step of 2.0e-03 ps. 52: Maybe you forgot to change the constraints mdp option. 52: 52: Number of degrees of freedom in T-Coupling group System is 18.00 52: 52: NOTE 2 [file /<>/build/basic/src/api/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 52: You are using a plain Coulomb cut-off, which might produce artifacts. 52: You might want to consider using PME electrostatics. 52: 52: 52: 52: There were 2 notes 52: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 52: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 52: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 52: Note that mdrun will redetermine rlist based on the actual pair-list setup 52: This run will generate roughly 0 Mb of data 52: [ OK ] GmxApiTest.BuildApiWorkflowImpl (283 ms) 52: [ RUN ] GmxApiTest.CreateApiWorkflow 52: Setting the LD random seed to -1786133573 52: Generated 331705 of the 331705 non-bonded parameter combinations 52: Generating 1-4 interactions: fudge = 0.5 52: Generated 331705 of the 331705 1-4 parameter combinations 52: Excluding 2 bonded neighbours molecule type 'SOL' 52: Excluding 3 bonded neighbours molecule type 'methane' 52: 52: NOTE 1 [file spc_and_methane.top, line 33]: 52: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 52: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 52: the time step of 2.0e-03 ps. 52: Maybe you forgot to change the constraints mdp option. 52: 52: Number of degrees of freedom in T-Coupling group System is 18.00 52: 52: NOTE 2 [file /<>/build/basic/src/api/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 52: You are using a plain Coulomb cut-off, which might produce artifacts. 52: You might want to consider using PME electrostatics. 52: 52: 52: 52: There were 2 notes 52: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 52: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 52: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 52: Note that mdrun will redetermine rlist based on the actual pair-list setup 52: This run will generate roughly 0 Mb of data 52: [ OK ] GmxApiTest.CreateApiWorkflow (253 ms) 52: [----------] 2 tests from GmxApiTest (537 ms total) 52: 52: [----------] Global test environment tear-down 52: [==========] 2 tests from 1 test case ran. (538 ms total) 52: [ PASSED ] 2 tests. 52/52 Test #52: GmxapiInternalsMpiTests ............. Passed 0.54 sec 100% tests passed, 0 tests failed out of 52 Label Time Summary: GTest = 145.72 sec*proc (52 tests) IntegrationTest = 111.49 sec*proc (9 tests) MpiTest = 129.53 sec*proc (8 tests) SlowTest = 27.17 sec*proc (2 tests) UnitTest = 7.05 sec*proc (41 tests) Total Test time (real) = 145.74 sec /usr/bin/make -j4 -C build/basic-dp tests make[1]: Entering directory '/<>/build/basic-dp' /usr/bin/cmake -S/<> -B/<>/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests make[2]: Entering directory '/<>/build/basic-dp' /usr/bin/cmake -S/<> -B/<>/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/basic-dp/CMakeFiles 82 /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/selection /<>/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/<>/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/<>/build/basic-dp' make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: 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src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/linearalgebra /<>/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/modularsimulator /<>/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= [ 4%] Built target thread_mpi /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/depend make[4]: Entering directory '/<>/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/<>/build/basic-dp' make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/fileio /<>/build/basic-dp/src/gromacs/fileio/CMakeFiles/vmddlopen.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/<>/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/<>/build/basic-dp' [ 6%] Built target tng_io_obj /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/depend make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googletest /<>/build/basic-dp /<>/build/basic-dp/src/external/googletest/googlemock/gtest /<>/build/basic-dp/src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build [ 6%] Built target linearalgebra /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/<>/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/<>/build/basic-dp' make[4]: Entering directory '/<>/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build'. make[4]: Leaving directory '/<>/build/basic-dp' make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic-dp /<>/build/basic-dp/src/programs /<>/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= [ 7%] Built target modularsimulator Scanning dependencies of target gtest [ 7%] Built target vmddlopen make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/external/googletest/googlemock/gtest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -Dgtest_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/googletest/googletest/include -I/<>/src/external/googletest/googletest -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++14 -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /<>/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/<>/build/basic-dp' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/<>/build/basic-dp' [ 7%] Built target mdrun_objlib make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/<>/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/<>/build/basic-dp' [ 70%] Built target libgromacs /usr/bin/make -f src/api/cpp/CMakeFiles/gmxapi.dir/build.make src/api/cpp/CMakeFiles/gmxapi.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> 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'/<>/build/basic-dp' [ 71%] Built target gtest /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googlemock /<>/build/basic-dp /<>/build/basic-dp/src/external/googletest/googlemock /<>/build/basic-dp/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake --color= Scanning dependencies of target gmock make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/external/googletest/googlemock && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/external/googletest/googlemock/include -I/<>/src/external/googletest/googlemock -I/<>/src/external/googletest/googletest -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -std=c++14 -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /<>/src/external/googletest/googlemock/src/gmock-all.cc cd /<>/build/basic-dp/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed -shared -Wl,-soname,libgmock.so -o ../../../../lib/libgmock.so CMakeFiles/gmock.dir/src/gmock-all.cc.o -lpthread ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 71%] Built target gmock /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils /<>/build/basic-dp /<>/build/basic-dp/src/testutils /<>/build/basic-dp/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake --color= Scanning dependencies of target testutils make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /<>/src/testutils/cmdlinetest.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/conftest.cpp.o -c /<>/src/testutils/conftest.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /<>/src/testutils/filematchers.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/interactivetest.cpp.o -c /<>/src/testutils/interactivetest.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/loggertest.cpp.o -c /<>/src/testutils/loggertest.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpi_printer.cpp.o -c /<>/src/testutils/mpi_printer.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpitest.cpp.o -c /<>/src/testutils/mpitest.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata.cpp.o -c /<>/src/testutils/refdata.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata_xml.cpp.o -c /<>/src/testutils/refdata_xml.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stringtest.cpp.o -c /<>/src/testutils/stringtest.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testasserts.cpp.o -c /<>/src/testutils/testasserts.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfilemanager.cpp.o -c /<>/src/testutils/testfilemanager.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfileredirector.cpp.o -c /<>/src/testutils/testfileredirector.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testinit.cpp.o -c /<>/src/testutils/testinit.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testmatchers.cpp.o -c /<>/src/testutils/testmatchers.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testoptions.cpp.o -c /<>/src/testutils/testoptions.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/textblockmatchers.cpp.o -c /<>/src/testutils/textblockmatchers.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -c /<>/src/testutils/tprfilegenerator.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/xvgtest.cpp.o -c /<>/src/testutils/xvgtest.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -c /<>/src/external/tinyxml2/tinyxml2.cpp cd /<>/build/basic-dp/src/testutils && /usr/bin/cmake -P CMakeFiles/testutils.dir/cmake_clean_target.cmake cd /<>/build/basic-dp/src/testutils && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils.dir/link.txt --verbose=1 /usr/bin/ar qc ../../lib/libtestutils.a CMakeFiles/testutils.dir/cmdlinetest.cpp.o CMakeFiles/testutils.dir/conftest.cpp.o CMakeFiles/testutils.dir/filematchers.cpp.o CMakeFiles/testutils.dir/interactivetest.cpp.o CMakeFiles/testutils.dir/loggertest.cpp.o CMakeFiles/testutils.dir/mpi_printer.cpp.o CMakeFiles/testutils.dir/mpitest.cpp.o CMakeFiles/testutils.dir/refdata.cpp.o CMakeFiles/testutils.dir/refdata_xml.cpp.o CMakeFiles/testutils.dir/simulationdatabase.cpp.o CMakeFiles/testutils.dir/stdiohelper.cpp.o CMakeFiles/testutils.dir/stringtest.cpp.o CMakeFiles/testutils.dir/testasserts.cpp.o CMakeFiles/testutils.dir/testfilemanager.cpp.o CMakeFiles/testutils.dir/testfileredirector.cpp.o CMakeFiles/testutils.dir/testinit.cpp.o CMakeFiles/testutils.dir/testmatchers.cpp.o CMakeFiles/testutils.dir/testoptions.cpp.o CMakeFiles/testutils.dir/textblockmatchers.cpp.o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o CMakeFiles/testutils.dir/xvgtest.cpp.o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o /usr/bin/ranlib ../../lib/libtestutils.a make[4]: Leaving directory '/<>/build/basic-dp' [ 73%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic-dp /<>/build/basic-dp/src/programs/mdrun/tests /<>/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/basic-dp /<>/build/basic-dp/src/testutils/tests /<>/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/basic-dp /<>/build/basic-dp/src/testutils/tests /<>/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/utility/tests /<>/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target testutils-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /<>/src/testutils/tests/interactivetest.cpp Scanning dependencies of target testutils-mpi-test Scanning dependencies of target mdrun_test_infrastructure make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build Scanning dependencies of target utility-mpi-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /<>/src/programs/mdrun/tests/energyreader.cpp make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /<>/src/testutils/tests/mpitest.cpp make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp cd /<>/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /<>/src/programs/mdrun/tests/energycomparison.cpp cd /<>/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.5.0.0 ../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 73%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/utility/tests /<>/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake --color= Scanning dependencies of target utility-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /<>/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 73%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdlib/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/mdlib/tests /<>/build/basic-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdlib-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /<>/src/gromacs/mdlib/tests/calc_verletbuf.cpp cd /<>/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /<>/src/testutils/tests/refdata_tests.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /<>/src/gromacs/mdlib/tests/constr.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /<>/src/programs/mdrun/tests/moduletest.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/mdmodulenotification.cpp.o -c /<>/src/programs/mdrun/tests/mdmodulenotification.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /<>/src/programs/mdrun/tests/terminationhelper.cpp cd /<>/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /<>/src/testutils/tests/testasserts_tests.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /<>/src/programs/mdrun/tests/trajectorycomparison.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /<>/src/gromacs/utility/tests/arrayref.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestdata.cpp cd /<>/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /<>/src/testutils/tests/xvgtest_tests.cpp cd /<>/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestrunners.cpp cd /<>/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-test.dir/interactivetest.cpp.o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.5.0.0 ../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 74%] Built target testutils-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/applied_forces/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/applied_forces/tests /<>/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target applied_forces-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfitting.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_test_infrastructure.dir/trajectoryreader.cpp.o -c /<>/src/programs/mdrun/tests/trajectoryreader.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /<>/src/gromacs/mdlib/tests/ebin.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/mdmodulenotification.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectoryreader.cpp.o /usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a make[4]: Leaving directory '/<>/build/basic-dp' [ 74%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/listed_forces/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/listed_forces/tests /<>/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target listed_forces-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /<>/src/gromacs/listed_forces/tests/bonded.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /<>/src/gromacs/mdlib/tests/energyoutput.cpp cd /<>/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingoptions.cpp cd /<>/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/listed_forces-test.dir/bonded.cpp.o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 74%] Built target listed_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/onlinehelp/tests /<>/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test-shared make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /<>/src/gromacs/onlinehelp/tests/mock_helptopic.cpp cd /<>/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrog.cpp cd /<>/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /<>/src/gromacs/applied_forces/tests/electricfield.cpp cd /<>/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /<>/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/<>/build/basic-dp' [ 74%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/domdec/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/domdec/tests /<>/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake --color= Scanning dependencies of target domdec-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /<>/src/gromacs/domdec/tests/hashedmap.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestdata.cpp cd /<>/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /<>/src/gromacs/domdec/tests/localatomsetmanager.cpp cd /<>/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 75%] Built target applied_forces-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/ewald/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/ewald/tests /<>/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake --color= Scanning dependencies of target ewald-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmebsplinetest.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp cd /<>/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /<>/src/gromacs/mdlib/tests/settle.cpp cd /<>/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/domdec-test.dir/hashedmap.cpp.o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 75%] Built target domdec-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fft/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/fft/tests /<>/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake --color= Scanning dependencies of target fft-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/fft.cpp.o -c /<>/src/gromacs/fft/tests/fft.cpp cd /<>/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /<>/src/gromacs/ewald/tests/pmegathertest.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestdata.cpp cd /<>/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fft-test.dir/fft.cpp.o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 76%] Built target fft-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gpu_utils/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/gpu_utils/tests /<>/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake --color= Scanning dependencies of target gpu_utils-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/gputest.cpp.o -c /<>/src/gromacs/gpu_utils/tests/gputest.cpp cd /<>/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /<>/src/gromacs/gpu_utils/tests/clfftinitializer.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestrunners.cpp cd /<>/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /<>/src/gromacs/gpu_utils/tests/hostallocator.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /<>/src/gromacs/mdlib/tests/shake.cpp cd /<>/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesolvetest.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /<>/src/gromacs/mdlib/tests/simulationsignal.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /<>/src/gromacs/utility/tests/bitmask32.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroups.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /<>/src/gromacs/utility/tests/bitmask64.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroupscog.cpp cd /<>/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /<>/src/gromacs/utility/tests/bitmask128.cpp cd /<>/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o CMakeFiles/mdlib-test.dir/constr.cpp.o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o CMakeFiles/mdlib-test.dir/ebin.cpp.o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o CMakeFiles/mdlib-test.dir/settle.cpp.o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o CMakeFiles/mdlib-test.dir/shake.cpp.o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o CMakeFiles/mdlib-test.dir/updategroups.cpp.o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 78%] Built target mdlib-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/hardware/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/hardware/tests /<>/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake --color= Scanning dependencies of target hardware-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /<>/src/gromacs/hardware/tests/hardwaretopology.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /<>/src/gromacs/utility/tests/cstringutil.cpp cd /<>/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /<>/src/gromacs/utility/tests/defaultinitializationallocator.cpp cd /<>/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 78%] Built target hardware-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/math/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/math/tests /<>/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake --color= Scanning dependencies of target math-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /<>/src/gromacs/math/tests/arrayrefwithpadding.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /<>/src/gromacs/utility/tests/enumerationhelpers.cpp cd /<>/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /<>/src/gromacs/ewald/tests/pmetestcommon.cpp cd /<>/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /<>/src/gromacs/gpu_utils/tests/devicetransfers.cpp cd /<>/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /<>/src/gromacs/utility/tests/fixedcapacityvector.cpp cd /<>/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gpu_utils-test.dir/gputest.cpp.o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 78%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/mdrunutility/tests /<>/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test-shared make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp cd /<>/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o -c /<>/src/gromacs/ewald/tests/testhardwarecontexts.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /<>/src/gromacs/utility/tests/inmemoryserializer.cpp cd /<>/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /<>/src/gromacs/math/tests/coordinatetransformation.cpp cd /<>/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 78%] Built target ewald-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdspan/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/mdspan/tests /<>/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdspan-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /<>/src/gromacs/mdspan/tests/accessor_policy.cpp cd /<>/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /<>/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/<>/build/basic-dp' [ 78%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/onlinehelp/tests /<>/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpformat.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreeserializer.cpp cd /<>/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /<>/src/gromacs/mdspan/tests/extents.cpp cd /<>/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpmanager.cpp cd /<>/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /<>/src/gromacs/mdspan/tests/extensions.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /<>/src/gromacs/math/tests/densityfit.cpp cd /<>/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpwritercontext.cpp cd /<>/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /<>/src/gromacs/mdspan/tests/layouts.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreetransform.cpp cd /<>/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /<>/src/gromacs/mdspan/tests/mdspan.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 78%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/options/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/options/tests /<>/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake --color= Scanning dependencies of target options-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /<>/src/gromacs/options/tests/abstractoptionstorage.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/dofit.cpp.o -c /<>/src/gromacs/math/tests/dofit.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/logger.cpp.o -c /<>/src/gromacs/utility/tests/logger.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /<>/src/gromacs/math/tests/exponentialmovingaverage.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/mutex.cpp.o -c /<>/src/gromacs/utility/tests/mutex.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/functions.cpp.o -c /<>/src/gromacs/math/tests/functions.cpp cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /<>/src/gromacs/options/tests/filenameoption.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/path.cpp.o -c /<>/src/gromacs/utility/tests/path.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /<>/src/gromacs/math/tests/gausstransform.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /<>/src/gromacs/options/tests/filenameoptionmanager.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /<>/src/gromacs/utility/tests/stringutil.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /<>/src/gromacs/math/tests/densityfittingforce.cpp cd /<>/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/option.cpp.o -c /<>/src/gromacs/options/tests/option.cpp cd /<>/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o CMakeFiles/mdspan-test.dir/extents.cpp.o CMakeFiles/mdspan-test.dir/extensions.cpp.o CMakeFiles/mdspan-test.dir/layouts.cpp.o CMakeFiles/mdspan-test.dir/mdspan.cpp.o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /<>/src/gromacs/math/tests/invertmatrix.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 78%] Built target mdspan-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pbcutil/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/pbcutil/tests /<>/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake --color= Scanning dependencies of target pbcutil-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbc.cpp cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /<>/src/gromacs/options/tests/optionsassigner.cpp cd /<>/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbcenums.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/matrix.cpp.o -c /<>/src/gromacs/math/tests/matrix.cpp cd /<>/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pbcutil-test.dir/pbc.cpp.o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /<>/src/gromacs/utility/tests/textreader.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 78%] Built target pbcutil-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/random/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/random/tests /<>/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake --color= Scanning dependencies of target random-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /<>/src/gromacs/random/tests/exponentialdistribution.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /<>/src/gromacs/math/tests/multidimarray.cpp cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /<>/src/gromacs/random/tests/gammadistribution.cpp cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /<>/src/gromacs/random/tests/normaldistribution.cpp cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /<>/src/gromacs/options/tests/repeatingsection.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /<>/src/gromacs/math/tests/paddedvector.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /<>/src/gromacs/utility/tests/textwriter.cpp cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/seed.cpp.o -c /<>/src/gromacs/random/tests/seed.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /<>/src/gromacs/utility/tests/typetraits.cpp cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /<>/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-test.dir/alignedallocator.cpp.o CMakeFiles/utility-test.dir/arrayref.cpp.o CMakeFiles/utility-test.dir/bitmask32.cpp.o CMakeFiles/utility-test.dir/bitmask64.cpp.o CMakeFiles/utility-test.dir/bitmask128.cpp.o CMakeFiles/utility-test.dir/cstringutil.cpp.o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o CMakeFiles/utility-test.dir/logger.cpp.o CMakeFiles/utility-test.dir/mutex.cpp.o CMakeFiles/utility-test.dir/path.cpp.o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o CMakeFiles/utility-test.dir/stringutil.cpp.o CMakeFiles/utility-test.dir/textreader.cpp.o CMakeFiles/utility-test.dir/textwriter.cpp.o CMakeFiles/utility-test.dir/typetraits.cpp.o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /<>/src/gromacs/options/tests/timeunitmanager.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 80%] Built target utility-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/restraint/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/restraint/tests /<>/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake --color= Scanning dependencies of target restraintpotential-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /<>/src/gromacs/restraint/tests/manager.cpp cd /<>/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/threefry.cpp.o -c /<>/src/gromacs/random/tests/threefry.cpp cd /<>/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/restraintpotential-test.dir/manager.cpp.o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /<>/src/gromacs/options/tests/treesupport.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 80%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/tables/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/tables/tests /<>/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake --color= Scanning dependencies of target table-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /<>/src/gromacs/tables/tests/splinetable.cpp cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformintdistribution.cpp cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o CMakeFiles/options-test.dir/filenameoption.cpp.o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o CMakeFiles/options-test.dir/option.cpp.o CMakeFiles/options-test.dir/optionsassigner.cpp.o CMakeFiles/options-test.dir/repeatingsection.cpp.o CMakeFiles/options-test.dir/timeunitmanager.cpp.o CMakeFiles/options-test.dir/treesupport.cpp.o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformrealdistribution.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 81%] Built target options-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/taskassignment/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/taskassignment/tests /<>/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake --color= Scanning dependencies of target taskassignment-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /<>/src/gromacs/taskassignment/tests/usergpuids.cpp cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /<>/src/gromacs/math/tests/vectypes.cpp cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/random-test.dir/exponentialdistribution.cpp.o CMakeFiles/random-test.dir/gammadistribution.cpp.o CMakeFiles/random-test.dir/normaldistribution.cpp.o CMakeFiles/random-test.dir/seed.cpp.o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o CMakeFiles/random-test.dir/threefry.cpp.o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 82%] Built target random-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/topology/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/topology/tests /<>/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake --color= Scanning dependencies of target topology-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /<>/src/gromacs/topology/tests/exclusionblocks.cpp cd /<>/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/table-test.dir/splinetable.cpp.o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /<>/src/gromacs/topology/tests/mtop.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 82%] Built target table-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pulling/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/pulling/tests /<>/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake --color= Scanning dependencies of target pull-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/pull.cpp.o -c /<>/src/gromacs/pulling/tests/pull.cpp cd /<>/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o CMakeFiles/math-test.dir/densityfit.cpp.o CMakeFiles/math-test.dir/dofit.cpp.o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o CMakeFiles/math-test.dir/functions.cpp.o CMakeFiles/math-test.dir/gausstransform.cpp.o CMakeFiles/math-test.dir/densityfittingforce.cpp.o CMakeFiles/math-test.dir/invertmatrix.cpp.o CMakeFiles/math-test.dir/matrix.cpp.o CMakeFiles/math-test.dir/multidimarray.cpp.o CMakeFiles/math-test.dir/paddedvector.cpp.o CMakeFiles/math-test.dir/vectypes.cpp.o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread [ 82%] Built target taskassignment-test /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/awh/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/awh/tests /<>/build/basic-dp/src/gromacs/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake --color= Scanning dependencies of target awh-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/bias.cpp.o -c /<>/src/gromacs/awh/tests/bias.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 84%] Built target math-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/simd/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/simd/tests /<>/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake --color= Scanning dependencies of target simd-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /<>/src/gromacs/simd/tests/bootstrap_loadstore.cpp cd /<>/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /<>/src/gromacs/topology/tests/symtab.cpp cd /<>/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pull-test.dir/pull.cpp.o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/base.cpp.o -c /<>/src/gromacs/simd/tests/base.cpp [ 84%] Built target pull-test cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd.cpp.o -c /<>/src/gromacs/simd/tests/simd.cpp cd /<>/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint_util.cpp cd /<>/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/topology-test.dir/exclusionblocks.cpp.o CMakeFiles/topology-test.dir/mtop.cpp.o CMakeFiles/topology-test.dir/symtab.cpp.o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 85%] Built target topology-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/compat/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/compat/tests /<>/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake --color= Scanning dependencies of target compat-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -Wno-unused-member-function -o CMakeFiles/compat-test.dir/optional.cpp.o -c /<>/src/gromacs/compat/tests/optional.cpp cd /<>/build/basic-dp/src/gromacs/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /<>/src/gromacs/awh/tests/biasstate.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd_vector_operations.cpp cd /<>/build/basic-dp/src/gromacs/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/grid.cpp.o -c /<>/src/gromacs/awh/tests/grid.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /<>/src/gromacs/simd/tests/simd_math.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /<>/src/gromacs/simd/tests/simd_memory.cpp cd /<>/build/basic-dp/src/gromacs/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/awh-test.dir/bias.cpp.o CMakeFiles/awh-test.dir/biasstate.cpp.o CMakeFiles/awh-test.dir/grid.cpp.o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/awh-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 85%] Built target awh-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxana/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/gmxana/tests /<>/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake --color= Scanning dependencies of target gmxana-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /<>/src/gromacs/gmxana/tests/entropy.cpp cd /<>/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /<>/src/gromacs/gmxana/tests/gmx_traj.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /<>/src/gromacs/simd/tests/simd_integer.cpp cd /<>/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o -c /<>/src/gromacs/gmxana/tests/gmx_mindist.cpp cd /<>/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /<>/src/gromacs/compat/tests/pointers.cpp cd /<>/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/gmx_msd.cpp.o -c /<>/src/gromacs/gmxana/tests/gmx_msd.cpp cd /<>/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/string_view.cpp.o -c /<>/src/gromacs/compat/tests/string_view.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /<>/src/gromacs/simd/tests/simd4.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd4_floatingpoint.cpp cd /<>/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmxana-test.dir/entropy.cpp.o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o CMakeFiles/gmxana-test.dir/gmx_msd.cpp.o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd4_vector_operations.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 85%] Built target gmxana-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxpreprocess/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake --color= Scanning dependencies of target pdb2gmx3-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /<>/src/gromacs/simd/tests/simd4_math.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /<>/src/gromacs/simd/tests/scalar.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /<>/src/gromacs/simd/tests/scalar_util.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /<>/src/gromacs/simd/tests/scalar_math.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxpreprocess/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake --color= Scanning dependencies of target pdb2gmx1-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 85%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxpreprocess/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake --color= Scanning dependencies of target pdb2gmx2-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp cd /<>/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o CMakeFiles/simd-test.dir/base.cpp.o CMakeFiles/simd-test.dir/simd.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd_math.cpp.o CMakeFiles/simd-test.dir/simd_memory.cpp.o CMakeFiles/simd-test.dir/simd_integer.cpp.o CMakeFiles/simd-test.dir/simd4.cpp.o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd4_math.cpp.o CMakeFiles/simd-test.dir/scalar.cpp.o CMakeFiles/simd-test.dir/scalar_util.cpp.o CMakeFiles/simd-test.dir/scalar_math.cpp.o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 86%] Built target simd-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gmxpreprocess/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake --color= Scanning dependencies of target gmxpreprocess-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/editconf.cpp cd /<>/build/basic-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/compat-test.dir/optional.cpp.o CMakeFiles/compat-test.dir/pointers.cpp.o CMakeFiles/compat-test.dir/string_view.cpp.o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 86%] Built target compat-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/correlationfunctions/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/correlationfunctions/tests /<>/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake --color= Scanning dependencies of target correlations-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /<>/src/gromacs/correlationfunctions/tests/autocorr.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/genconf.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/genion.cpp cd /<>/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /<>/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /<>/src/gromacs/correlationfunctions/tests/correlationdataset.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /<>/src/gromacs/correlationfunctions/tests/expfit.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 87%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/analysisdata/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/analysisdata/tests /<>/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target analysisdata-test-shared make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /<>/src/gromacs/analysisdata/tests/datatest.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 87%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/coordinateio/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/coordinateio/tests /<>/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake --color= Scanning dependencies of target coordinateio-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /<>/src/gromacs/coordinateio/tests/builder.cpp cd /<>/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/correlations-test.dir/autocorr.cpp.o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o CMakeFiles/correlations-test.dir/expfit.cpp.o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 87%] Built target correlations-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/energyanalysis/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/energyanalysis/tests /<>/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake --color= Scanning dependencies of target energyanalysis-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /<>/src/gromacs/energyanalysis/tests/legacyenergy.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/gpp_bond_atomtype.cpp cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /<>/src/gromacs/analysisdata/tests/mock_datamodule.cpp cd /<>/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 87%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/tools/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/tools/tests /<>/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake --color= Scanning dependencies of target tool-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/tool-test.dir/dump.cpp.o -c /<>/src/gromacs/tools/tests/dump.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /<>/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/readir.cpp cd /<>/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /<>/src/gromacs/tools/tests/report_methods.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /<>/src/gromacs/coordinateio/tests/outputadapters.cpp cd /<>/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /<>/src/gromacs/tools/tests/trjconv.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/solvate.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /<>/src/gromacs/gmxpreprocess/tests/topdirs.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o /usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/<>/build/basic-dp' [ 87%] Built target analysisdata-test-shared /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/fileio/tests /<>/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake --color= Scanning dependencies of target fileio-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /<>/src/gromacs/fileio/tests/confio.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 89%] Built target gmxpreprocess-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/selection/tests /<>/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake --color= Scanning dependencies of target selection-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /<>/src/gromacs/selection/tests/indexutil.cpp cd /<>/build/basic-dp/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/tool-test.dir/dump.cpp.o CMakeFiles/tool-test.dir/report_methods.cpp.o CMakeFiles/tool-test.dir/trjconv.cpp.o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 89%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic-dp /<>/build/basic-dp/src/programs/mdrun/tests /<>/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-mpi-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /<>/src/programs/mdrun/tests/domain_decomposition.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o -c /<>/src/programs/mdrun/tests/minimize.cpp cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /<>/src/gromacs/fileio/tests/filemd5.cpp cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /<>/src/gromacs/fileio/tests/mrcserializer.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /<>/src/gromacs/coordinateio/tests/requirements.cpp cd /<>/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /<>/src/gromacs/selection/tests/nbsearch.cpp cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymap.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /<>/src/gromacs/coordinateio/tests/setatoms.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /<>/src/programs/mdrun/tests/mimic.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /<>/src/gromacs/coordinateio/tests/setbothtime.cpp cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymapheader.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/multisim.cpp.o -c /<>/src/programs/mdrun/tests/multisim.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /<>/src/gromacs/coordinateio/tests/setstarttime.cpp cd /<>/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /<>/src/gromacs/selection/tests/poscalc.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /<>/src/gromacs/coordinateio/tests/settimestep.cpp cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /<>/src/gromacs/fileio/tests/readinp.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/multisimtest.cpp.o -c /<>/src/programs/mdrun/tests/multisimtest.cpp cd /<>/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /<>/src/gromacs/selection/tests/selectioncollection.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o -c /<>/src/gromacs/coordinateio/tests/testmodule.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/pmetest.cpp.o -c /<>/src/programs/mdrun/tests/pmetest.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp cd /<>/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/coordinateio-test.dir/builder.cpp.o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o CMakeFiles/coordinateio-test.dir/requirements.cpp.o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o CMakeFiles/coordinateio-test.dir/testmodule.cpp.o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 90%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic-dp /<>/build/basic-dp/src/programs/mdrun/tests /<>/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-mpi-coordination-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-coordination-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-coordination-test.dir/periodicactions.cpp.o -c /<>/src/programs/mdrun/tests/periodicactions.cpp cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /<>/src/gromacs/fileio/tests/tngio.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/replicaexchange.cpp.o -c /<>/src/programs/mdrun/tests/replicaexchange.cpp cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fileio-test.dir/confio.cpp.o CMakeFiles/fileio-test.dir/filemd5.cpp.o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o CMakeFiles/fileio-test.dir/readinp.cpp.o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o CMakeFiles/fileio-test.dir/tngio.cpp.o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 90%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic-dp /<>/build/basic-dp/src/programs/mdrun/tests /<>/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-tpi-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /<>/src/programs/mdrun/tests/tpitest.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o CMakeFiles/mdrun-mpi-test.dir/minimize.cpp.o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o CMakeFiles/mdrun-mpi-test.dir/multisim.cpp.o CMakeFiles/mdrun-mpi-test.dir/multisimtest.cpp.o CMakeFiles/mdrun-mpi-test.dir/pmetest.cpp.o CMakeFiles/mdrun-mpi-test.dir/replicaexchange.cpp.o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 91%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic-dp /<>/build/basic-dp/src/programs/mdrun/tests /<>/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/compressed_x_output.cpp.o -c /<>/src/programs/mdrun/tests/compressed_x_output.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-mpi-coordination-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 92%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs/mdrun/tests /<>/build/basic-dp /<>/build/basic-dp/src/programs/mdrun/tests /<>/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun-non-integrator-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o -c /<>/src/programs/mdrun/tests/minimize.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-coordination-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-mpi-coordination-test.dir/periodicactions.cpp.o CMakeFiles/mdrun-mpi-coordination-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-coordination-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/densityfittingmodule.cpp.o -c /<>/src/programs/mdrun/tests/densityfittingmodule.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 92%] Built target mdrun-mpi-coordination-test /usr/bin/make -f src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp/tests /<>/build/basic-dp /<>/build/basic-dp/src/api/cpp/tests /<>/build/basic-dp/src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake --color= Scanning dependencies of target gmxapi-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make src/api/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/restraint.cpp.o -c /<>/src/api/cpp/tests/restraint.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /<>/src/api/cpp/tests/status.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/exactcontinuation.cpp.o -c /<>/src/programs/mdrun/tests/exactcontinuation.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /<>/src/api/cpp/tests/system.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /<>/src/api/cpp/tests/version.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /<>/src/programs/mdrun/tests/nonbonded_bench.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /<>/src/gromacs/selection/tests/selectionoption.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /<>/src/api/cpp/tests/runner.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /<>/src/programs/mdrun/tests/normalmodes.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /<>/src/api/cpp/tests/stopsignaler.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/grompp.cpp.o -c /<>/src/programs/mdrun/tests/grompp.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/helpwriting.cpp.o -c /<>/src/programs/mdrun/tests/helpwriting.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/initialconstraints.cpp.o -c /<>/src/programs/mdrun/tests/initialconstraints.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmxapi-test.dir/restraint.cpp.o CMakeFiles/gmxapi-test.dir/status.cpp.o CMakeFiles/gmxapi-test.dir/system.cpp.o CMakeFiles/gmxapi-test.dir/version.cpp.o CMakeFiles/gmxapi-test.dir/__/__/__/testutils/unittest_main.cpp.o CMakeFiles/gmxapi-test.dir/runner.cpp.o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.1.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 92%] Built target gmxapi-test /usr/bin/make -f src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp/tests /<>/build/basic-dp /<>/build/basic-dp/src/api/cpp/tests /<>/build/basic-dp/src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target gmxapi-mpi-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build.make src/api/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /<>/src/api/cpp/tests/restraint.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /<>/src/programs/mdrun/tests/rerun.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /<>/src/api/cpp/tests/status.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o -c /<>/src/api/cpp/tests/system.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/interactiveMD.cpp.o -c /<>/src/programs/mdrun/tests/interactiveMD.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /<>/src/api/cpp/tests/version.cpp cd /<>/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /<>/src/gromacs/selection/tests/toputils.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/outputfiles.cpp.o -c /<>/src/programs/mdrun/tests/outputfiles.cpp cd /<>/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o -c /<>/src/api/cpp/tests/runner.cpp cd /<>/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/selection-test.dir/indexutil.cpp.o CMakeFiles/selection-test.dir/nbsearch.cpp.o CMakeFiles/selection-test.dir/poscalc.cpp.o CMakeFiles/selection-test.dir/selectioncollection.cpp.o CMakeFiles/selection-test.dir/selectionoption.cpp.o CMakeFiles/selection-test.dir/toputils.cpp.o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 ../../../../lib/libgmock.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /<>/src/programs/mdrun/tests/simple_mdrun.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 92%] Built target selection-test /usr/bin/make -f src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp/workflow/tests /<>/build/basic-dp /<>/build/basic-dp/src/api/cpp/workflow/tests /<>/build/basic-dp/src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target workflow-details-mpi-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make src/api/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/api/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /<>/src/api/cpp/workflow/tests/workflow.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/tests -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /<>/src/api/cpp/tests/stopsignaler.cpp cd /<>/build/basic-dp/src/api/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/api/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/testutils/unittest_main.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.1.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../../lib/libgmock.so ../../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/pmetest.cpp.o -c /<>/src/programs/mdrun/tests/pmetest.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 92%] Built target workflow-details-mpi-test /usr/bin/make -f src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp/workflow/tests /<>/build/basic-dp /<>/build/basic-dp/src/api/cpp/workflow/tests /<>/build/basic-dp/src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake --color= Scanning dependencies of target workflow-details-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/api/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/workflow/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /<>/src/api/cpp/workflow/tests/workflow.cpp cd /<>/build/basic-dp/src/api/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-mpi-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o CMakeFiles/gmxapi-mpi-test.dir/system.cpp.o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o CMakeFiles/gmxapi-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o CMakeFiles/gmxapi-mpi-test.dir/runner.cpp.o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.1.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 93%] Built target gmxapi-mpi-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/commandline/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/commandline/tests /<>/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake --color= Scanning dependencies of target commandline-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/api/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/api/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/api/cpp/workflow/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -I/<>/src/api/cpp/include -I/<>/build/basic-dp/src/api/cpp/include -I/<>/src/api/cpp -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/workflow-details-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/simulator.cpp.o -c /<>/src/programs/mdrun/tests/simulator.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-non-integrator-test.dir/minimize.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/api/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/workflow-details-test.dir/workflow.cpp.o CMakeFiles/workflow-details-test.dir/__/__/__/__/testutils/unittest_main.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.1.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../../lib/libgmock.so ../../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 95%] Built target workflow-details-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/mdrunutility/tests /<>/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-mpi-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 95%] Built target mdrun-non-integrator-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/mdrunutility/tests /<>/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp cd /<>/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp make[4]: Leaving directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 [ 96%] Built target mdrunutility-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/analysisdata/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/analysisdata/tests /<>/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake --color= Scanning dependencies of target analysisdata-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /<>/src/gromacs/analysisdata/tests/analysisdata.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 96%] Built target mdrunutility-mpi-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/trajectoryanalysis/tests /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake --color= Scanning dependencies of target trajectoryanalysis-test make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/moduletest.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /<>/src/programs/mdrun/tests/swapcoords.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /<>/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/termination.cpp.o -c /<>/src/programs/mdrun/tests/termination.cpp cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/trajectory_writing.cpp.o -c /<>/src/programs/mdrun/tests/trajectory_writing.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/mimic.cpp.o -c /<>/src/programs/mdrun/tests/mimic.cpp cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /<>/src/gromacs/analysisdata/tests/arraydata.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/angle.cpp cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineparser.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /<>/src/gromacs/analysisdata/tests/average.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun-test.dir/compressed_x_output.cpp.o CMakeFiles/mdrun-test.dir/densityfittingmodule.cpp.o CMakeFiles/mdrun-test.dir/exactcontinuation.cpp.o CMakeFiles/mdrun-test.dir/grompp.cpp.o CMakeFiles/mdrun-test.dir/helpwriting.cpp.o CMakeFiles/mdrun-test.dir/initialconstraints.cpp.o CMakeFiles/mdrun-test.dir/interactiveMD.cpp.o CMakeFiles/mdrun-test.dir/outputfiles.cpp.o CMakeFiles/mdrun-test.dir/pmetest.cpp.o CMakeFiles/mdrun-test.dir/simulator.cpp.o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o CMakeFiles/mdrun-test.dir/termination.cpp.o CMakeFiles/mdrun-test.dir/trajectory_writing.cpp.o CMakeFiles/mdrun-test.dir/mimic.cpp.o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/distance.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 97%] Built target mdrun-test cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/freevolume.cpp cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /<>/src/gromacs/analysisdata/tests/histogram.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/pairdist.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/rdf.cpp cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/sasa.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/select.cpp cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /<>/src/gromacs/commandline/tests/filenm.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /<>/src/gromacs/commandline/tests/pargs.cpp cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /<>/src/gromacs/analysisdata/tests/lifetime.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/trajectory.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /<>/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o CMakeFiles/analysisdata-test.dir/average.cpp.o CMakeFiles/analysisdata-test.dir/histogram.cpp.o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/basic-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/basic-dp' [ 97%] Built target analysisdata-test cd /<>/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o CMakeFiles/commandline-test.dir/filenm.cpp.o CMakeFiles/commandline-test.dir/pargs.cpp.o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [ 98%] Built target commandline-test cd /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.5.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.so ../../../../lib/libgtest.so -lpthread make[4]: Leaving directory '/<>/build/basic-dp' [100%] Built target trajectoryanalysis-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<> /<>/build/basic-dp /<>/build/basic-dp /<>/build/basic-dp/CMakeFiles/tests.dir/DependInfo.cmake --color= Scanning dependencies of target tests make[4]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/build make[4]: Entering directory '/<>/build/basic-dp' make[4]: Nothing to be done for 'CMakeFiles/tests.dir/build'. make[4]: Leaving directory '/<>/build/basic-dp' [100%] Built target tests make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /<>/build/basic-dp/CMakeFiles 0 make[2]: Leaving directory '/<>/build/basic-dp' make[1]: Leaving directory '/<>/build/basic-dp' (cd build/basic-dp; LD_LIBRARY_PATH=/<>/build/basic-dp/lib ctest -V || dpkg-architecture -i hurd-i386 ) UpdateCTestConfiguration from :/<>/build/basic-dp/DartConfiguration.tcl Parse Config file:/<>/build/basic-dp/DartConfiguration.tcl UpdateCTestConfiguration from :/<>/build/basic-dp/DartConfiguration.tcl Parse Config file:/<>/build/basic-dp/DartConfiguration.tcl Test project /<>/build/basic-dp Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: TestUtilsUnitTests 1: Test command: /<>/build/basic-dp/bin/testutils-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/TestUtilsUnitTests.xml" 1: Test timeout computed to be: 30 1: [==========] Running 59 tests from 5 test cases. 1: [----------] Global test environment set-up. 1: [----------] 10 tests from InteractiveTestHelperTest 1: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 1: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 1: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) 1: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 1: 1: [----------] 34 tests from ReferenceDataTest 1: [ RUN ] ReferenceDataTest.HandlesSimpleData 1: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 1: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 1: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringBlockData 1: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesVectorData 1: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceData 1: [ OK ] ReferenceDataTest.HandlesSequenceData (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 1: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectData 1: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 1: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingData 1: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedData 1: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnys 1: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 1: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 1: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 1: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 1: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 1: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 1: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 1: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 1: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesReadingValues 1: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) 1: [----------] 34 tests from ReferenceDataTest (5 ms total) 1: 1: [----------] 7 tests from FloatingPointDifferenceTest 1: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues 1: [ OK ] FloatingPointDifferenceTest.HandlesEqualValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesFloatValues 1: [ OK ] FloatingPointDifferenceTest.HandlesFloatValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign 1: [ OK ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero 1: [ OK ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferences 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferences (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesNaN 1: [ OK ] FloatingPointDifferenceTest.HandlesNaN (0 ms) 1: [----------] 7 tests from FloatingPointDifferenceTest (0 ms total) 1: 1: [----------] 4 tests from FloatingPointToleranceTest 1: [ RUN ] FloatingPointToleranceTest.UlpTolerance 1: [ OK ] FloatingPointToleranceTest.UlpTolerance (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsUlp 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsUlp (0 ms) 1: [ RUN ] FloatingPointToleranceTest.DefaultFloatTolerance 1: [ OK ] FloatingPointToleranceTest.DefaultFloatTolerance (0 ms) 1: [----------] 4 tests from FloatingPointToleranceTest (0 ms total) 1: 1: [----------] 4 tests from XvgTests 1: [ RUN ] XvgTests.CreateFile 1: [ OK ] XvgTests.CreateFile (0 ms) 1: [ RUN ] XvgTests.CheckMissing 1: [ OK ] XvgTests.CheckMissing (0 ms) 1: [ RUN ] XvgTests.CheckExtra 1: [ OK ] XvgTests.CheckExtra (1 ms) 1: [ RUN ] XvgTests.ReadIncorrect 1: [ OK ] XvgTests.ReadIncorrect (0 ms) 1: [----------] 4 tests from XvgTests (1 ms total) 1: 1: [----------] Global test environment tear-down 1: [==========] 59 tests from 5 test cases ran. (9 ms total) 1: [ PASSED ] 59 tests. 1/52 Test #1: TestUtilsUnitTests .................. Passed 0.02 sec test 2 Start 2: TestUtilsMpiUnitTests 2: Test command: /<>/build/basic-dp/bin/testutils-mpi-test "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/TestUtilsMpiUnitTests.xml" 2: Test timeout computed to be: 30 2: [==========] Running 1 test from 1 test case. 2: [----------] Global test environment set-up. 2: [----------] 1 test from MpiSelfTest 2: [ RUN ] MpiSelfTest.Runs 2: [ OK ] MpiSelfTest.Runs (0 ms) 2: [----------] 1 test from MpiSelfTest (0 ms total) 2: 2: [----------] Global test environment tear-down 2: [==========] 1 test from 1 test case ran. (1 ms total) 2: [ PASSED ] 1 test. 2/52 Test #2: TestUtilsMpiUnitTests ............... Passed 0.01 sec test 3 Start 3: UtilityUnitTests 3: Test command: /<>/build/basic-dp/bin/utility-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/UtilityUnitTests.xml" 3: Test timeout computed to be: 30 3: [==========] Running 346 tests from 56 test cases. 3: [----------] Global test environment set-up. 3: [----------] 5 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.Move 3: [ OK ] AllocatorTest/0.Move (0 ms) 3: [ RUN ] AllocatorTest/0.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/0.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/0 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.Move 3: [ OK ] AllocatorTest/1.Move (0 ms) 3: [ RUN ] AllocatorTest/1.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/1.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/1 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/2, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.Move 3: [ OK ] AllocatorTest/2.Move (0 ms) 3: [ RUN ] AllocatorTest/2.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/2.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/2 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.Move 3: [ OK ] AllocatorTest/3.Move (0 ms) 3: [ RUN ] AllocatorTest/3.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/3.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/3 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/4, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.Move 3: [ OK ] AllocatorTest/4.Move (0 ms) 3: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/4 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.Move 3: [ OK ] AllocatorTest/5.Move (0 ms) 3: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/5 (0 ms total) 3: 3: [----------] 1 test from AllocatorUntypedTest 3: [ RUN ] AllocatorUntypedTest.Comparison 3: [ OK ] AllocatorUntypedTest.Comparison (0 ms) 3: [----------] 1 test from AllocatorUntypedTest (0 ms total) 3: 3: [----------] 1 test from EmptyArrayRefTest 3: [ RUN ] EmptyArrayRefTest.IsEmpty 3: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyArrayRefTest (0 ms total) 3: 3: [----------] 1 test from EmptyConstArrayRefTest 3: [ RUN ] EmptyConstArrayRefTest.IsEmpty 3: [ OK ] EmptyConstArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyConstArrayRefTest (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/0.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/0 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/1 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/2 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/3.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/3 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/4 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/5, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/5.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/5 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/6, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/6.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/6 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/7, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/7.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/7 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/8, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/8.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/8 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/9, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/9.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/9 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/10 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/11, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/11.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/11 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/12, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/12.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/12 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/13, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/13.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/13 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/14 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/15 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/16 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/17 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/18, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/18.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/18 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/19, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/19.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/19 (0 ms total) 3: 3: [----------] 2 tests from CStringUtilityTest 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparison 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparison (0 ms) 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparisonInLength 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparisonInLength (0 ms) 3: [----------] 2 tests from CStringUtilityTest (0 ms total) 3: 3: [----------] 2 tests from DefaultInitializationAllocator 3: [ RUN ] DefaultInitializationAllocator.PerformsValueInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsValueInitialization (0 ms) 3: [ RUN ] DefaultInitializationAllocator.PerformsNoInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsNoInitialization (0 ms) 3: [----------] 2 tests from DefaultInitializationAllocator (0 ms total) 3: 3: [----------] 3 tests from EnumerationHelpersTest 3: [ RUN ] EnumerationHelpersTest.EnumerationWrapperWorks 3: [ OK ] EnumerationHelpersTest.EnumerationWrapperWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.EnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.EnumerationArrayWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks (0 ms) 3: [----------] 3 tests from EnumerationHelpersTest (0 ms total) 3: 3: [----------] 9 tests from FixedCapacityVectorTest 3: [ RUN ] FixedCapacityVectorTest.IsEmpty 3: [ OK ] FixedCapacityVectorTest.IsEmpty (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PushWorks 3: [ OK ] FixedCapacityVectorTest.PushWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PopWorks 3: [ OK ] FixedCapacityVectorTest.PopWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ClearWorks 3: [ OK ] FixedCapacityVectorTest.ClearWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 3: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.AtThrows 3: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) 3: [ RUN ] FixedCapacityVectorTest.IteratorWorks 3: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 3: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 3: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) 3: [----------] 9 tests from FixedCapacityVectorTest (0 ms total) 3: 3: [----------] 5 tests from InMemorySerializerTest 3: [ RUN ] InMemorySerializerTest.Roundtrip 3: [ OK ] InMemorySerializerTest.Roundtrip (0 ms) 3: [ RUN ] InMemorySerializerTest.RoundtripWithEndianessSwap 3: [ OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SerializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.SerializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.DeserializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SizeIsCorrect 3: [ OK ] InMemorySerializerTest.SizeIsCorrect (0 ms) 3: [----------] 5 tests from InMemorySerializerTest (0 ms total) 3: 3: [----------] 4 tests from KeyValueTreeSerializerTest 3: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 3: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 3: [ OK ] KeyValueTreeSerializerTest.SimpleObject (1 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) 3: [----------] 4 tests from KeyValueTreeSerializerTest (1 ms total) 3: 3: [----------] 6 tests from TreeValueTransformTest 3: [ RUN ] TreeValueTransformTest.SimpleTransforms 3: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 3: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 3: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromString 3: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 3: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 3: [ RUN ] TreeValueTransformTest.ScopedTransformRules 3: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 3: [----------] 6 tests from TreeValueTransformTest (0 ms total) 3: 3: [----------] 1 test from TreeValueTransformErrorTest 3: [ RUN ] TreeValueTransformErrorTest.ConversionError 3: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) 3: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 3: 3: [----------] 7 tests from LoggerTest 3: [ RUN ] LoggerTest.EmptyLoggerWorks 3: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToStream 3: [ OK ] LoggerTest.LogsToStream (0 ms) 3: [ RUN ] LoggerTest.LogsToFile 3: [ OK ] LoggerTest.LogsToFile (0 ms) 3: [ RUN ] LoggerTest.LevelFilteringWorks 3: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleStreams 3: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleFiles 3: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 3: [ RUN ] LoggerTest.LogsToStreamAndFile 3: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) 3: [----------] 7 tests from LoggerTest (1 ms total) 3: 3: [----------] 4 tests from MutexBasicTest 3: [ RUN ] MutexBasicTest.CanBeMade 3: [ OK ] MutexBasicTest.CanBeMade (0 ms) 3: [ RUN ] MutexBasicTest.CanBeLocked 3: [ OK ] MutexBasicTest.CanBeLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeTryLocked 3: [ OK ] MutexBasicTest.CanBeTryLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeUsedInLockGuard 3: [ OK ] MutexBasicTest.CanBeUsedInLockGuard (0 ms) 3: [----------] 4 tests from MutexBasicTest (0 ms total) 3: 3: [----------] 3 tests from MutexTaskTest 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithLock 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithLock (6 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread (0 ms) 3: [----------] 3 tests from MutexTaskTest (6 ms total) 3: 3: [----------] 2 tests from PathTest 3: [ RUN ] PathTest.StripSourcePrefixWorks 3: [ OK ] PathTest.StripSourcePrefixWorks (0 ms) 3: [ RUN ] PathTest.SearchOperationsWork 3: [ OK ] PathTest.SearchOperationsWork (0 ms) 3: [----------] 2 tests from PathTest (0 ms total) 3: 3: [----------] 2 tests from PhysicalNodeCommunicatorTest 3: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 3: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 3: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 3: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 3: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 3: 3: [----------] 9 tests from StringUtilityTest 3: [ RUN ] StringUtilityTest.StartsWith 3: [ OK ] StringUtilityTest.StartsWith (0 ms) 3: [ RUN ] StringUtilityTest.EndsWith 3: [ OK ] StringUtilityTest.EndsWith (0 ms) 3: [ RUN ] StringUtilityTest.StripSuffixIfPresent 3: [ OK ] StringUtilityTest.StripSuffixIfPresent (0 ms) 3: [ RUN ] StringUtilityTest.StripString 3: [ OK ] StringUtilityTest.StripString (0 ms) 3: [ RUN ] StringUtilityTest.SplitString 3: [ OK ] StringUtilityTest.SplitString (0 ms) 3: [ RUN ] StringUtilityTest.SplitDelimitedString 3: [ OK ] StringUtilityTest.SplitDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.SplitAndTrimDelimitedString 3: [ OK ] StringUtilityTest.SplitAndTrimDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitive 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitiveInLength 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms) 3: [----------] 9 tests from StringUtilityTest (0 ms total) 3: 3: [----------] 2 tests from FormatStringTest 3: [ RUN ] FormatStringTest.HandlesBasicFormatting 3: [ OK ] FormatStringTest.HandlesBasicFormatting (0 ms) 3: [ RUN ] FormatStringTest.HandlesLongStrings 3: [ OK ] FormatStringTest.HandlesLongStrings (0 ms) 3: [----------] 2 tests from FormatStringTest (0 ms total) 3: 3: [----------] 1 test from StringFormatterTest 3: [ RUN ] StringFormatterTest.HandlesBasicFormatting 3: [ OK ] StringFormatterTest.HandlesBasicFormatting (0 ms) 3: [----------] 1 test from StringFormatterTest (0 ms total) 3: 3: [----------] 1 test from formatAndJoinTest 3: [ RUN ] formatAndJoinTest.Works 3: [ OK ] formatAndJoinTest.Works (0 ms) 3: [----------] 1 test from formatAndJoinTest (0 ms total) 3: 3: [----------] 1 test from JoinStringsTest 3: [ RUN ] JoinStringsTest.Works 3: [ OK ] JoinStringsTest.Works (0 ms) 3: [----------] 1 test from JoinStringsTest (0 ms total) 3: 3: [----------] 6 tests from ReplaceAllTest 3: [ RUN ] ReplaceAllTest.HandlesEmptyStrings 3: [ OK ] ReplaceAllTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesNoMatches 3: [ OK ] ReplaceAllTest.HandlesNoMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMatchesAtEnds 3: [ OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMultipleMatches 3: [ OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesWordBoundaries 3: [ OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesPossibleRecursiveMatches 3: [ OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms) 3: [----------] 6 tests from ReplaceAllTest (0 ms total) 3: 3: [----------] 10 tests from TextLineWrapperTest 3: [ RUN ] TextLineWrapperTest.HandlesEmptyStrings 3: [ OK ] TextLineWrapperTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingWhitespace 3: [ OK ] TextLineWrapperTest.HandlesTrailingWhitespace (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 3: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectly 3: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndent 3: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 3: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 3: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 3: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) 3: [----------] 10 tests from TextLineWrapperTest (0 ms total) 3: 3: [----------] 6 tests from TextWriterTest 3: [ RUN ] TextWriterTest.WritesLines 3: [ OK ] TextWriterTest.WritesLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInParts 3: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 3: [ RUN ] TextWriterTest.WritesWrappedLines 3: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 3: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 3: [ RUN ] TextWriterTest.TracksNewlines 3: [ OK ] TextWriterTest.TracksNewlines (0 ms) 3: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 3: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) 3: [----------] 6 tests from TextWriterTest (0 ms total) 3: 3: [----------] 1 test from TypeTraitsTest 3: [ RUN ] TypeTraitsTest.IsIntegralConstant 3: [ OK ] TypeTraitsTest.IsIntegralConstant (0 ms) 3: [----------] 1 test from TypeTraitsTest (0 ms total) 3: 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitBit/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Union/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Union/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.ToHex/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.ToHex/0 (0 ms) 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 (0 ms total) 3: 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 (0 ms total) 3: 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 (0 ms total) 3: 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 (2 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 (1 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 (0 ms) 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest (3 ms total) 3: 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (0 ms) 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 3: 3: [----------] Global test environment tear-down 3: [==========] 346 tests from 56 test cases ran. (14 ms total) 3: [ PASSED ] 346 tests. 3/52 Test #3: UtilityUnitTests .................... Passed 0.03 sec test 4 Start 4: UtilityMpiUnitTests 4: Test command: /<>/build/basic-dp/bin/utility-mpi-test "-ntmpi" "4" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/UtilityMpiUnitTests.xml" 4: Test timeout computed to be: 30 4: [==========] Running 2 tests from 1 test case. 4: [----------] Global test environment set-up. 4: [----------] 2 tests from PhysicalNodeCommunicatorTest 4: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 4: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms) 4: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 4: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (12 ms) 4: [----------] 2 tests from PhysicalNodeCommunicatorTest (13 ms total) 4: 4: [----------] Global test environment tear-down 4: [==========] 2 tests from 1 test case ran. (13 ms total) 4: [ PASSED ] 2 tests. 4/52 Test #4: UtilityMpiUnitTests ................. Passed 0.02 sec test 5 Start 5: MdlibUnitTest 5: Test command: /<>/build/basic-dp/bin/mdlib-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MdlibUnitTest.xml" 5: Test timeout computed to be: 30 5: [==========] Running 149 tests from 11 test cases. 5: [----------] Global test environment set-up. 5: [----------] 1 test from VerletBufferConstraintTest 5: [ RUN ] VerletBufferConstraintTest.EqualMasses 5: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) 5: [----------] 1 test from VerletBufferConstraintTest (0 ms total) 5: 5: [----------] 2 tests from PrEbinTest 5: [ RUN ] PrEbinTest.HandlesAverages 5: [ OK ] PrEbinTest.HandlesAverages (0 ms) 5: [ RUN ] PrEbinTest.HandlesEmptyAverages 5: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) 5: [----------] 2 tests from PrEbinTest (1 ms total) 5: 5: [----------] 4 tests from ShakeTest 5: [ RUN ] ShakeTest.ConstrainsOneBond 5: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 5: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 5: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 5: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 5: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) 5: [----------] 4 tests from ShakeTest (0 ms total) 5: 5: [----------] 1 test from NullSignalTest 5: [ RUN ] NullSignalTest.NullSignallerWorks 5: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) 5: [----------] 1 test from NullSignalTest (0 ms total) 5: 5: [----------] 7 tests from SignalTest 5: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace 5: [ OK ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace (1 ms) 5: [----------] 7 tests from SignalTest (1 ms total) 5: 5: [----------] 9 tests from UpdateGroups 5: [ RUN ] UpdateGroups.ethaneUA 5: [ OK ] UpdateGroups.ethaneUA (0 ms) 5: [ RUN ] UpdateGroups.methane 5: [ OK ] UpdateGroups.methane (0 ms) 5: [ RUN ] UpdateGroups.ethane 5: [ OK ] UpdateGroups.ethane (0 ms) 5: [ RUN ] UpdateGroups.butaneUA 5: [ OK ] UpdateGroups.butaneUA (0 ms) 5: [ RUN ] UpdateGroups.waterThreeSite 5: [ OK ] UpdateGroups.waterThreeSite (0 ms) 5: [ RUN ] UpdateGroups.waterFourSite 5: [ OK ] UpdateGroups.waterFourSite (0 ms) 5: [ RUN ] UpdateGroups.fourAtomsWithSettle 5: [ OK ] UpdateGroups.fourAtomsWithSettle (0 ms) 5: [ RUN ] UpdateGroups.waterFlexAngle 5: [ OK ] UpdateGroups.waterFlexAngle (0 ms) 5: [ RUN ] UpdateGroups.twoMoltypes 5: [ OK ] UpdateGroups.twoMoltypes (0 ms) 5: [----------] 9 tests from UpdateGroups (0 ms total) 5: 5: [----------] 1 test from UpdateGroupsCog 5: [ RUN ] UpdateGroupsCog.ComputesCogs 5: [ OK ] UpdateGroupsCog.ComputesCogs (1 ms) 5: [----------] 1 test from UpdateGroupsCog (1 ms total) 5: 5: [----------] 84 tests from WithParameters/ConstraintsTest 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/0 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/1 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/2 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/3 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 (0 ms) 5: [----------] 84 tests from WithParameters/ConstraintsTest (6 ms total) 5: 5: [----------] 11 tests from WithParameters/EnergyOutputTest 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 5: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file 5: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (5 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 5: Opened /<>/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) 5: [----------] 11 tests from WithParameters/EnergyOutputTest (18 ms total) 5: 5: [----------] 16 tests from WithParameters/LeapFrogTest 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) 5: [----------] 16 tests from WithParameters/LeapFrogTest (13 ms total) 5: 5: [----------] 13 tests from WithParameters/SettleTest 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) 5: [----------] 13 tests from WithParameters/SettleTest (6 ms total) 5: 5: [----------] Global test environment tear-down 5: [==========] 149 tests from 11 test cases ran. (46 ms total) 5: [ PASSED ] 149 tests. 5/52 Test #5: MdlibUnitTest ....................... Passed 0.05 sec test 6 Start 6: AppliedForcesUnitTest 6: Test command: /<>/build/basic-dp/bin/applied_forces-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/AppliedForcesUnitTest.xml" 6: Test timeout computed to be: 30 6: [==========] Running 20 tests from 4 test cases. 6: [----------] Global test environment set-up. 6: [----------] 2 tests from DensityFittingTest 6: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 6: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 6: [ RUN ] DensityFittingTest.SingleAtom 6: [ OK ] DensityFittingTest.SingleAtom (0 ms) 6: [----------] 2 tests from DensityFittingTest (0 ms total) 6: 6: [----------] 8 tests from DensityFittingOptionsTest 6: [ RUN ] DensityFittingOptionsTest.DefaultParameters 6: [ OK ] DensityFittingOptionsTest.DefaultParameters (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OptionSetsActive 6: [ OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive 6: [ OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 6: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup 6: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 6: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 6: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 6: [ RUN ] DensityFittingOptionsTest.KvtToInternal 6: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 6: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 6: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) 6: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 6: 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest 6: [ RUN ] DensityFittingAmplitudeLookupTest.Unity 6: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 6: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Masses 6: [ OK ] DensityFittingAmplitudeLookupTest.Masses (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyConstruct (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest (0 ms total) 6: 6: [----------] 3 tests from ElectricFieldTest 6: [ RUN ] ElectricFieldTest.Static 6: [ OK ] ElectricFieldTest.Static (0 ms) 6: [ RUN ] ElectricFieldTest.Oscillating 6: [ OK ] ElectricFieldTest.Oscillating (0 ms) 6: [ RUN ] ElectricFieldTest.Pulsed 6: [ OK ] ElectricFieldTest.Pulsed (0 ms) 6: [----------] 3 tests from ElectricFieldTest (1 ms total) 6: 6: [----------] Global test environment tear-down 6: [==========] 20 tests from 4 test cases ran. (2 ms total) 6: [ PASSED ] 20 tests. 6/52 Test #6: AppliedForcesUnitTest ............... Passed 0.01 sec test 7 Start 7: ListedForcesTest 7: Test command: /<>/build/basic-dp/bin/listed_forces-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/ListedForcesTest.xml" 7: Test timeout computed to be: 30 7: [==========] Running 315 tests from 5 test cases. 7: [----------] Global test environment set-up. 7: [----------] 72 tests from Bond/ListedForcesTest 7: [ RUN ] Bond/ListedForcesTest.Ifunc/0 7: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/1 7: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/2 7: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/3 7: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/4 7: [ OK ] Bond/ListedForcesTest.Ifunc/4 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/5 7: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/6 7: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/7 7: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/8 7: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/9 7: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/10 7: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/11 7: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/12 7: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/13 7: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/14 7: [ OK ] Bond/ListedForcesTest.Ifunc/14 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/15 7: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/16 7: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/17 7: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/18 7: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/19 7: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/20 7: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/21 7: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/22 7: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/23 7: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/24 7: [ OK ] Bond/ListedForcesTest.Ifunc/24 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/25 7: [ OK ] Bond/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/26 7: [ OK ] Bond/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/27 7: [ OK ] Bond/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/28 7: [ OK ] Bond/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/29 7: [ OK ] Bond/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/30 7: [ OK ] Bond/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/31 7: [ OK ] Bond/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/32 7: [ OK ] Bond/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/33 7: [ OK ] Bond/ListedForcesTest.Ifunc/33 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/34 7: [ OK ] Bond/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/35 7: [ OK ] Bond/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/36 7: [ OK ] Bond/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/37 7: [ OK ] Bond/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/38 7: [ OK ] Bond/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/39 7: [ OK ] Bond/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/40 7: [ OK ] Bond/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/41 7: [ OK ] Bond/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/42 7: [ OK ] Bond/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/43 7: [ OK ] Bond/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/44 7: [ OK ] Bond/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/45 7: [ OK ] Bond/ListedForcesTest.Ifunc/45 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/46 7: [ OK ] Bond/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/47 7: [ OK ] Bond/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/48 7: [ OK ] Bond/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/49 7: [ OK ] Bond/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/50 7: [ OK ] Bond/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/51 7: [ OK ] Bond/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/52 7: [ OK ] Bond/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/53 7: [ OK ] Bond/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/54 7: [ OK ] Bond/ListedForcesTest.Ifunc/54 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/55 7: [ OK ] Bond/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/56 7: [ OK ] Bond/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/57 7: [ OK ] Bond/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/58 7: [ OK ] Bond/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/59 7: [ OK ] Bond/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/60 7: [ OK ] Bond/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/61 7: [ OK ] Bond/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/62 7: [ OK ] Bond/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/63 7: [ OK ] Bond/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/64 7: [ OK ] Bond/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/65 7: [ OK ] Bond/ListedForcesTest.Ifunc/65 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/66 7: [ OK ] Bond/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/67 7: [ OK ] Bond/ListedForcesTest.Ifunc/67 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/68 7: [ OK ] Bond/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/69 7: [ OK ] Bond/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/70 7: [ OK ] Bond/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/71 7: [ OK ] Bond/ListedForcesTest.Ifunc/71 (0 ms) 7: [----------] 72 tests from Bond/ListedForcesTest (7 ms total) 7: 7: [----------] 99 tests from Angle/ListedForcesTest 7: [ RUN ] Angle/ListedForcesTest.Ifunc/0 7: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/1 7: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/2 7: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/3 7: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/4 7: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/5 7: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/6 7: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/7 7: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/8 7: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/9 7: [ OK ] Angle/ListedForcesTest.Ifunc/9 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/10 7: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/11 7: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/12 7: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/13 7: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/14 7: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/15 7: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/16 7: [ OK ] Angle/ListedForcesTest.Ifunc/16 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/17 7: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/18 7: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/19 7: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/20 7: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/21 7: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/22 7: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/23 7: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/24 7: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/25 7: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/26 7: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/27 7: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/28 7: [ OK ] Angle/ListedForcesTest.Ifunc/28 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/29 7: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/30 7: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/31 7: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/32 7: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/33 7: [ OK ] Angle/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/34 7: [ OK ] Angle/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/35 7: [ OK ] Angle/ListedForcesTest.Ifunc/35 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/36 7: [ OK ] Angle/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/37 7: [ OK ] Angle/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/38 7: [ OK ] Angle/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/39 7: [ OK ] Angle/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/40 7: [ OK ] Angle/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/41 7: [ OK ] Angle/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/42 7: [ OK ] Angle/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/43 7: [ OK ] Angle/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/44 7: [ OK ] Angle/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/45 7: [ OK ] Angle/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/46 7: [ OK ] Angle/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/47 7: [ OK ] Angle/ListedForcesTest.Ifunc/47 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/48 7: [ OK ] Angle/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/49 7: [ OK ] Angle/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/50 7: [ OK ] Angle/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/51 7: [ OK ] Angle/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/52 7: [ OK ] Angle/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/53 7: [ OK ] Angle/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/54 7: [ OK ] Angle/ListedForcesTest.Ifunc/54 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/55 7: [ OK ] Angle/ListedForcesTest.Ifunc/55 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/56 7: [ OK ] Angle/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/57 7: [ OK ] Angle/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/58 7: [ OK ] Angle/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/59 7: [ OK ] Angle/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/60 7: [ OK ] Angle/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/61 7: [ OK ] Angle/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/62 7: [ OK ] Angle/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/63 7: [ OK ] Angle/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/64 7: [ OK ] Angle/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/65 7: [ OK ] Angle/ListedForcesTest.Ifunc/65 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/66 7: [ OK ] Angle/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/67 7: [ OK ] Angle/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/68 7: [ OK ] Angle/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/69 7: [ OK ] Angle/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/70 7: [ OK ] Angle/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/71 7: [ OK ] Angle/ListedForcesTest.Ifunc/71 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/72 7: [ OK ] Angle/ListedForcesTest.Ifunc/72 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/73 7: [ OK ] Angle/ListedForcesTest.Ifunc/73 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/74 7: [ OK ] Angle/ListedForcesTest.Ifunc/74 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/75 7: [ OK ] Angle/ListedForcesTest.Ifunc/75 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/76 7: [ OK ] Angle/ListedForcesTest.Ifunc/76 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/77 7: [ OK ] Angle/ListedForcesTest.Ifunc/77 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/78 7: [ OK ] Angle/ListedForcesTest.Ifunc/78 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/79 7: [ OK ] Angle/ListedForcesTest.Ifunc/79 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/80 7: [ OK ] Angle/ListedForcesTest.Ifunc/80 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/81 7: [ OK ] Angle/ListedForcesTest.Ifunc/81 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/82 7: [ OK ] Angle/ListedForcesTest.Ifunc/82 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/83 7: [ OK ] Angle/ListedForcesTest.Ifunc/83 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/84 7: [ OK ] Angle/ListedForcesTest.Ifunc/84 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/85 7: [ OK ] Angle/ListedForcesTest.Ifunc/85 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/86 7: [ OK ] Angle/ListedForcesTest.Ifunc/86 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/87 7: [ OK ] Angle/ListedForcesTest.Ifunc/87 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/88 7: [ OK ] Angle/ListedForcesTest.Ifunc/88 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/89 7: [ OK ] Angle/ListedForcesTest.Ifunc/89 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/90 7: [ OK ] Angle/ListedForcesTest.Ifunc/90 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/91 7: [ OK ] Angle/ListedForcesTest.Ifunc/91 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/92 7: [ OK ] Angle/ListedForcesTest.Ifunc/92 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/93 7: [ OK ] Angle/ListedForcesTest.Ifunc/93 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/94 7: [ OK ] Angle/ListedForcesTest.Ifunc/94 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/95 7: [ OK ] Angle/ListedForcesTest.Ifunc/95 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/96 7: [ OK ] Angle/ListedForcesTest.Ifunc/96 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/97 7: [ OK ] Angle/ListedForcesTest.Ifunc/97 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/98 7: [ OK ] Angle/ListedForcesTest.Ifunc/98 (0 ms) 7: [----------] 99 tests from Angle/ListedForcesTest (9 ms total) 7: 7: [----------] 54 tests from Dihedral/ListedForcesTest 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/18 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/19 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/20 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/21 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/22 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/23 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/24 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/25 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/26 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/27 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/27 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/28 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/29 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/30 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/31 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/32 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/33 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/34 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/35 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/36 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/37 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/38 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/39 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/40 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/41 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/42 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/42 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/43 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/44 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/45 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/46 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/47 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/48 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/49 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/50 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/51 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/52 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/53 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Dihedral/ListedForcesTest (5 ms total) 7: 7: [----------] 36 tests from Polarize/ListedForcesTest 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 7: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 7: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 7: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 7: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 7: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 7: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 7: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 7: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 7: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 7: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 7: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 7: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/12 7: [ OK ] Polarize/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/13 7: [ OK ] Polarize/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/14 7: [ OK ] Polarize/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/15 7: [ OK ] Polarize/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/16 7: [ OK ] Polarize/ListedForcesTest.Ifunc/16 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/17 7: [ OK ] Polarize/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/18 7: [ OK ] Polarize/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/19 7: [ OK ] Polarize/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/20 7: [ OK ] Polarize/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/21 7: [ OK ] Polarize/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/22 7: [ OK ] Polarize/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/23 7: [ OK ] Polarize/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/24 7: [ OK ] Polarize/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/25 7: [ OK ] Polarize/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/26 7: [ OK ] Polarize/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/27 7: [ OK ] Polarize/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/28 7: [ OK ] Polarize/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/29 7: [ OK ] Polarize/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/30 7: [ OK ] Polarize/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/31 7: [ OK ] Polarize/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/32 7: [ OK ] Polarize/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/33 7: [ OK ] Polarize/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/34 7: [ OK ] Polarize/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/35 7: [ OK ] Polarize/ListedForcesTest.Ifunc/35 (0 ms) 7: [----------] 36 tests from Polarize/ListedForcesTest (3 ms total) 7: 7: [----------] 54 tests from Restraints/ListedForcesTest 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 7: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 7: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 7: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 7: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 7: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 7: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 7: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 7: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 7: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 7: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 7: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 7: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 7: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 7: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 7: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 7: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 7: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 7: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/18 7: [ OK ] Restraints/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/19 7: [ OK ] Restraints/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/20 7: [ OK ] Restraints/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/21 7: [ OK ] Restraints/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/22 7: [ OK ] Restraints/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/23 7: [ OK ] Restraints/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/24 7: [ OK ] Restraints/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/25 7: [ OK ] Restraints/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/26 7: [ OK ] Restraints/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/27 7: [ OK ] Restraints/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/28 7: [ OK ] Restraints/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/29 7: [ OK ] Restraints/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/30 7: [ OK ] Restraints/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/31 7: [ OK ] Restraints/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/32 7: [ OK ] Restraints/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/33 7: [ OK ] Restraints/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/34 7: [ OK ] Restraints/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/35 7: [ OK ] Restraints/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/36 7: [ OK ] Restraints/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/37 7: [ OK ] Restraints/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/38 7: [ OK ] Restraints/ListedForcesTest.Ifunc/38 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/39 7: [ OK ] Restraints/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/40 7: [ OK ] Restraints/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/41 7: [ OK ] Restraints/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/42 7: [ OK ] Restraints/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/43 7: [ OK ] Restraints/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/44 7: [ OK ] Restraints/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/45 7: [ OK ] Restraints/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/46 7: [ OK ] Restraints/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/47 7: [ OK ] Restraints/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/48 7: [ OK ] Restraints/ListedForcesTest.Ifunc/48 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/49 7: [ OK ] Restraints/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/50 7: [ OK ] Restraints/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/51 7: [ OK ] Restraints/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/52 7: [ OK ] Restraints/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/53 7: [ OK ] Restraints/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Restraints/ListedForcesTest (5 ms total) 7: 7: [----------] Global test environment tear-down 7: [==========] 315 tests from 5 test cases ran. (29 ms total) 7: [ PASSED ] 315 tests. 7/52 Test #7: ListedForcesTest .................... Passed 0.06 sec test 8 Start 8: CommandLineUnitTests 8: Test command: /<>/build/basic-dp/bin/commandline-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/CommandLineUnitTests.xml" 8: Test timeout computed to be: 30 8: [==========] Running 59 tests from 7 test cases. 8: [----------] Global test environment set-up. 8: [----------] 3 tests from CommandLineHelpModuleTest 8: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 8: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms) 8: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 8: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 8: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 8: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) 8: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 8: 8: [----------] 7 tests from CommandLineHelpWriterTest 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (1 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 8: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 8: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 8: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) 8: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 8: 8: [----------] 6 tests from CommandLineModuleManagerTest 8: [ RUN ] CommandLineModuleManagerTest.RunsModule 8: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 8: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) 8: [----------] 6 tests from CommandLineModuleManagerTest (0 ms total) 8: 8: [----------] 13 tests from CommandLineParserTest 8: [ RUN ] CommandLineParserTest.HandlesSingleValues 8: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument 8: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 8: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesString 8: [ OK ] CommandLineParserTest.HandlesString (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues 8: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 8: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers 8: [ OK ] CommandLineParserTest.HandlesOptionsStartingWithNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesSkipUnknown 8: [ OK ] CommandLineParserTest.HandlesSkipUnknown (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsPositionalArgumentsByDefault 8: [ OK ] CommandLineParserTest.RejectsPositionalArgumentsByDefault (0 ms) 8: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 8: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 8: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 8: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) 8: [----------] 13 tests from CommandLineParserTest (1 ms total) 8: 8: [----------] 6 tests from CommandLineProgramContextTest 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromPath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) 8: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 8: 8: [----------] 3 tests from OutputNamesTest 8: [ RUN ] OutputNamesTest.CanBeSuffixed 8: [ OK ] OutputNamesTest.CanBeSuffixed (0 ms) 8: [ RUN ] OutputNamesTest.HasSuffixFromNoAppend 8: [ OK ] OutputNamesTest.HasSuffixFromNoAppend (0 ms) 8: [ RUN ] OutputNamesTest.CanHavePartNumberAdded 8: [ OK ] OutputNamesTest.CanHavePartNumberAdded (0 ms) 8: [----------] 3 tests from OutputNamesTest (1 ms total) 8: 8: [----------] 21 tests from ParseCommonArgsTest 8: [ RUN ] ParseCommonArgsTest.ParsesIntegerArgs 8: [ OK ] ParseCommonArgsTest.ParsesIntegerArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesInt64Args 8: [ OK ] ParseCommonArgsTest.ParsesInt64Args (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesRealArgs 8: [ OK ] ParseCommonArgsTest.ParsesRealArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesStringArgs 8: [ OK ] ParseCommonArgsTest.ParsesStringArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 8: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 8: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesEnumArgs 8: [ OK ] ParseCommonArgsTest.ParsesEnumArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgs 8: [ OK ] ParseCommonArgsTest.ParsesFileArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaults 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension 8: [ OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 8: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles 8: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (1 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 8: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 8: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 8: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (1 ms) 8: [----------] 21 tests from ParseCommonArgsTest (2 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 59 tests from 7 test cases ran. (7 ms total) 8: [ PASSED ] 59 tests. 8/52 Test #8: CommandLineUnitTests ................ Passed 0.01 sec test 9 Start 9: DomDecTests 9: Test command: /<>/build/basic-dp/bin/domdec-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/DomDecTests.xml" 9: Test timeout computed to be: 30 9: [==========] Running 9 tests from 2 test cases. 9: [----------] Global test environment set-up. 9: [----------] 7 tests from HashedMap 9: [ RUN ] HashedMap.InsertsFinds 9: [ OK ] HashedMap.InsertsFinds (0 ms) 9: [ RUN ] HashedMap.NegativeKeysWork 9: [ OK ] HashedMap.NegativeKeysWork (0 ms) 9: [ RUN ] HashedMap.InsertsErases 9: [ OK ] HashedMap.InsertsErases (0 ms) 9: [ RUN ] HashedMap.InsertsOrAssigns 9: [ OK ] HashedMap.InsertsOrAssigns (0 ms) 9: [ RUN ] HashedMap.Clears 9: [ OK ] HashedMap.Clears (0 ms) 9: [ RUN ] HashedMap.LinkedEntries 9: [ OK ] HashedMap.LinkedEntries (0 ms) 9: [ RUN ] HashedMap.ResizesTable 9: [ OK ] HashedMap.ResizesTable (0 ms) 9: [----------] 7 tests from HashedMap (0 ms total) 9: 9: [----------] 2 tests from LocalAtomSetManager 9: [ RUN ] LocalAtomSetManager.CanAddEmptyLocalAtomSet 9: [ OK ] LocalAtomSetManager.CanAddEmptyLocalAtomSet (0 ms) 9: [ RUN ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices 9: [ OK ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices (0 ms) 9: [----------] 2 tests from LocalAtomSetManager (0 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 9 tests from 2 test cases ran. (0 ms total) 9: [ PASSED ] 9 tests. 9/52 Test #9: DomDecTests ......................... Passed 0.01 sec test 10 Start 10: EwaldUnitTests 10: Test command: /<>/build/basic-dp/bin/ewald-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/EwaldUnitTests.xml" 10: Test timeout computed to be: 30 10: [==========] Running 257 tests from 10 test cases. 10: [----------] Global test environment set-up. 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (6 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (6 ms total) 10: 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (4 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (4 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (37 ms total) 10: 10: [----------] 144 tests from SaneInput/PmeGatherTest 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/11 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/12 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/15 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/16 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/16 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/17 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/17 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/18 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/18 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/19 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/19 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/20 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/20 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/21 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/21 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/22 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/22 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/23 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/23 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/24 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/24 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/25 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/25 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/26 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/26 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/27 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/27 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/28 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/28 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/29 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/29 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/30 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/30 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/31 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/31 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/32 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/32 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/33 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/33 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/34 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/34 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/35 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/35 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/36 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/36 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/37 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/37 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/38 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/38 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/39 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/39 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/40 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/40 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/41 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/41 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/42 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/42 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/43 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/43 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/44 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/44 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/45 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/45 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/46 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/46 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/47 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/47 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/48 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/48 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/49 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/49 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/50 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/50 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/51 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/51 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/52 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/52 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/53 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/53 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/54 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/54 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/55 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/55 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/56 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/56 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/57 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/57 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/58 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/58 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/59 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/59 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/60 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/60 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/61 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/61 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/62 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/62 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/63 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/63 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/64 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/64 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/65 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/65 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/66 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/66 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/67 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/67 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/68 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/68 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/69 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/69 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/70 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/70 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/71 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/71 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/72 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/72 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/73 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/73 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/74 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/74 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/75 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/75 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/76 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/76 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/77 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/77 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/78 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/78 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/79 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/79 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/80 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/80 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/81 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/81 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/82 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/82 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/83 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/83 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/84 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/84 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/85 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/85 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/86 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/86 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/87 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/87 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/88 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/88 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/89 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/89 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/90 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/90 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/91 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/91 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/92 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/92 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/93 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/93 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/94 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/94 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/95 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/95 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/96 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/96 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/97 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/97 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/98 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/98 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/99 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/99 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/100 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/100 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/101 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/101 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/102 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/102 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/103 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/103 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/104 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/104 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/105 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/105 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/106 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/106 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/107 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/107 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/108 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/108 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/109 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/109 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/110 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/110 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/111 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/111 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/112 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/112 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/113 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/113 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/114 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/114 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/115 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/115 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/116 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/116 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/117 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/117 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/118 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/118 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/119 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/119 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/120 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/120 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/121 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/121 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/122 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/122 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/123 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/123 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/124 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/124 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/125 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/125 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/126 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/126 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/127 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/127 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/128 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/128 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/129 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/129 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/130 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/130 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/131 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/131 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/132 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/132 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/133 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/133 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/134 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/134 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/135 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/135 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/136 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/136 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/137 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/137 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/138 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/138 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/139 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/139 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/140 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/140 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/141 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/141 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/142 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/142 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/143 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/143 (0 ms) 10: [----------] 144 tests from SaneInput/PmeGatherTest (36 ms total) 10: 10: [----------] 16 tests from SaneInput/PmeSolveTest 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/14 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/15 (0 ms) 10: [----------] 16 tests from SaneInput/PmeSolveTest (11 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest (4 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest (7 ms total) 10: 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 (1 ms) 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest (11 ms total) 10: 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 (1 ms) 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest (10 ms total) 10: 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 (2 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 (1 ms) 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest (11 ms total) 10: 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 (3 ms) 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest (33 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 257 tests from 10 test cases ran. (178 ms total) 10: [ PASSED ] 257 tests. 10/52 Test #10: EwaldUnitTests ...................... Passed 0.20 sec test 11 Start 11: FFTUnitTests 11: Test command: /<>/build/basic-dp/bin/fft-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/FFTUnitTests.xml" 11: Test timeout computed to be: 30 11: [==========] Running 14 tests from 4 test cases. 11: [----------] Global test environment set-up. 11: [----------] 2 tests from ManyFFTTest 11: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) 11: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (12 ms) 11: [----------] 2 tests from ManyFFTTest (19 ms total) 11: 11: [----------] 1 test from FFTTest 11: [ RUN ] FFTTest.Real2DLength18_15Test 11: [ OK ] FFTTest.Real2DLength18_15Test (4 ms) 11: [----------] 1 test from FFTTest (4 ms total) 11: 11: [----------] 1 test from FFFTest3D 11: [ RUN ] FFFTest3D.Real5_6_9 11: [ OK ] FFFTest3D.Real5_6_9 (2 ms) 11: [----------] 1 test from FFFTest3D (2 ms total) 11: 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (8 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (11 ms) 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (26 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 14 tests from 4 test cases ran. (51 ms total) 11: [ PASSED ] 14 tests. 11/52 Test #11: FFTUnitTests ........................ Passed 0.06 sec test 12 Start 12: GpuUtilsUnitTests 12: Test command: /<>/build/basic-dp/bin/gpu_utils-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/GpuUtilsUnitTests.xml" 12: Test timeout computed to be: 30 12: [==========] Running 62 tests from 20 test cases. 12: [----------] Global test environment set-up. 12: [----------] 2 tests from ClfftInitializer 12: [ RUN ] ClfftInitializer.SingleInitializationWorks 12: [ OK ] ClfftInitializer.SingleInitializationWorks (0 ms) 12: [ RUN ] ClfftInitializer.TwoInitializationsWork 12: [ OK ] ClfftInitializer.TwoInitializationsWork (0 ms) 12: [----------] 2 tests from ClfftInitializer (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/0, where TypeParam = int 12: [ RUN ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/0.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/0.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/1, where TypeParam = double 12: [ RUN ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/1.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/1.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/2.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/2.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/2 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/3.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/3.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/3 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/0 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/1, where TypeParam = double 12: [ RUN ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/1 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMem/0.CreateVector 12: [ OK ] HostAllocatorTestNoMem/0.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/0.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/0.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Swap 12: [ OK ] HostAllocatorTestNoMem/0.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Comparison 12: [ OK ] HostAllocatorTestNoMem/0.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/0 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/1, where TypeParam = double 12: [ RUN ] HostAllocatorTestNoMem/1.CreateVector 12: [ OK ] HostAllocatorTestNoMem/1.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/1.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/1.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Swap 12: [ OK ] HostAllocatorTestNoMem/1.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Comparison 12: [ OK ] HostAllocatorTestNoMem/1.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/1 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMem/2.CreateVector 12: [ OK ] HostAllocatorTestNoMem/2.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/2.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/2.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Swap 12: [ OK ] HostAllocatorTestNoMem/2.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Comparison 12: [ OK ] HostAllocatorTestNoMem/2.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTestNoMem/3.CreateVector 12: [ OK ] HostAllocatorTestNoMem/3.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/3.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/3.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Swap 12: [ OK ] HostAllocatorTestNoMem/3.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Comparison 12: [ OK ] HostAllocatorTestNoMem/3.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/3 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1, where TypeParam = double 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2 (0 ms total) 12: 12: [----------] 1 test from HostAllocatorUntypedTest 12: [ RUN ] HostAllocatorUntypedTest.Comparison 12: [ OK ] HostAllocatorUntypedTest.Comparison (0 ms) 12: [----------] 1 test from HostAllocatorUntypedTest (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.Move 12: [ OK ] AllocatorTest/0.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/0 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.Move 12: [ OK ] AllocatorTest/1.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/1 (1 ms total) 12: 12: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 12: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.Move 12: [ OK ] AllocatorTest/2.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/2 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.Move 12: [ OK ] AllocatorTest/3.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/3 (0 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 62 tests from 20 test cases ran. (1 ms total) 12: [ PASSED ] 62 tests. 12/52 Test #12: GpuUtilsUnitTests ................... Passed 0.01 sec test 13 Start 13: HardwareUnitTests 13: Test command: /<>/build/basic-dp/bin/hardware-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/HardwareUnitTests.xml" 13: Test timeout computed to be: 30 13: [==========] Running 4 tests from 1 test case. 13: [----------] Global test environment set-up. 13: [----------] 4 tests from HardwareTopologyTest 13: [ RUN ] HardwareTopologyTest.Execute 13: [ OK ] HardwareTopologyTest.Execute (7 ms) 13: [ RUN ] HardwareTopologyTest.HwlocExecute 13: [ OK ] HardwareTopologyTest.HwlocExecute (6 ms) 13: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 13: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (6 ms) 13: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 13: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (5 ms) 13: [----------] 4 tests from HardwareTopologyTest (24 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 4 tests from 1 test case ran. (24 ms total) 13: [ PASSED ] 4 tests. 13/52 Test #13: HardwareUnitTests ................... Passed 0.03 sec test 14 Start 14: MathUnitTests 14: Test command: /<>/build/basic-dp/bin/math-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MathUnitTests.xml" 14: Test timeout computed to be: 30 14: [==========] Running 204 tests from 29 test cases. 14: [----------] Global test environment set-up. 14: [----------] 1 test from EmptyArrayRefWithPaddingTest 14: [ RUN ] EmptyArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest 14: [ RUN ] EmptyConstArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyConstArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/1 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/2, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/2 (0 ms total) 14: 14: [----------] 8 tests from TranslateAndScaleTest 14: [ RUN ] TranslateAndScaleTest.identityTransformation 14: [ OK ] TranslateAndScaleTest.identityTransformation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationWithIdentityScaling 14: [ OK ] TranslateAndScaleTest.translationWithIdentityScaling (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingWithZeroTranslation 14: [ OK ] TranslateAndScaleTest.scalingWithZeroTranslation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivial 14: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivial (1 ms) 14: [ RUN ] TranslateAndScaleTest.scalingIdentity 14: [ OK ] TranslateAndScaleTest.scalingIdentity (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 14: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseNoZero 14: [ OK ] TranslateAndScaleTest.scalingInverseNoZero (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero 14: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 14: [----------] 8 tests from TranslateAndScaleTest (1 ms total) 14: 14: [----------] 12 tests from DensitySimilarityTest 14: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero 14: [ OK ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (14 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (14 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (14 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 14: [----------] 12 tests from DensitySimilarityTest (43 ms total) 14: 14: [----------] 6 tests from StructureSimilarityTest 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRho 14: [ OK ] StructureSimilarityTest.YieldsCorrectRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) 14: [----------] 6 tests from StructureSimilarityTest (0 ms total) 14: 14: [----------] 8 tests from ExponentialMovingAverage 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (0 ms) 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 14: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue 14: [ OK ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.YieldsCorrectValue 14: [ OK ] ExponentialMovingAverage.YieldsCorrectValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.SetAverageCorrectly 14: [ OK ] ExponentialMovingAverage.SetAverageCorrectly (0 ms) 14: [ RUN ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing 14: [ OK ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing (0 ms) 14: [ RUN ] ExponentialMovingAverage.InverseLagTimeCorrect 14: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 14: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 14: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (1 ms) 14: [----------] 8 tests from ExponentialMovingAverage (1 ms total) 14: 14: [----------] 21 tests from FunctionTest 14: [ RUN ] FunctionTest.StaticLog2 14: [ OK ] FunctionTest.StaticLog2 (0 ms) 14: [ RUN ] FunctionTest.Log2I32Bit 14: [ OK ] FunctionTest.Log2I32Bit (0 ms) 14: [ RUN ] FunctionTest.Log2I64Bit 14: [ OK ] FunctionTest.Log2I64Bit (0 ms) 14: [ RUN ] FunctionTest.GreatestCommonDivisor 14: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 14: [ RUN ] FunctionTest.InvsqrtFloat 14: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvsqrtDouble 14: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvsqrtInteger 14: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 14: [ RUN ] FunctionTest.InvcbrtFloat 14: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvcbrtDouble 14: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvcbrtInteger 14: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 14: [ RUN ] FunctionTest.SixthrootFloat 14: [ OK ] FunctionTest.SixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.SixthrootDouble 14: [ OK ] FunctionTest.SixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.SixthrootInteger 14: [ OK ] FunctionTest.SixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootFloat 14: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootDouble 14: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootInteger 14: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.Powers 14: [ OK ] FunctionTest.Powers (0 ms) 14: [ RUN ] FunctionTest.ErfInvFloat 14: [ OK ] FunctionTest.ErfInvFloat (0 ms) 14: [ RUN ] FunctionTest.ErfInvDouble 14: [ OK ] FunctionTest.ErfInvDouble (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (1 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) 14: [----------] 21 tests from FunctionTest (3 ms total) 14: 14: [----------] 4 tests from GaussianOn1DLattice 14: [ RUN ] GaussianOn1DLattice.sumsCloseToOne 14: [ OK ] GaussianOn1DLattice.sumsCloseToOne (0 ms) 14: [ RUN ] GaussianOn1DLattice.isCorrect 14: [ OK ] GaussianOn1DLattice.isCorrect (0 ms) 14: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 14: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 14: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 14: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) 14: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 14: 14: [----------] 9 tests from GaussTransformTest 14: [ RUN ] GaussTransformTest.isZeroUponConstruction 14: [ OK ] GaussTransformTest.isZeroUponConstruction (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss 14: [ OK ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAfterSettingZero 14: [ OK ] GaussTransformTest.isZeroAfterSettingZero (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinX 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinX (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinY 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinY (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinZ 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinZ (0 ms) 14: [ RUN ] GaussTransformTest.complementaryGaussAddToZero 14: [ OK ] GaussTransformTest.complementaryGaussAddToZero (0 ms) 14: [ RUN ] GaussTransformTest.centerGaussianInCubeHasExpectedValues 14: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 14: [ RUN ] GaussTransformTest.view 14: [ OK ] GaussTransformTest.view (0 ms) 14: [----------] 9 tests from GaussTransformTest (1 ms total) 14: 14: [----------] 3 tests from DensityFittingForce 14: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity 14: [ OK ] DensityFittingForce.isZeroWhenMatchingDensity (0 ms) 14: [ RUN ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections 14: [ OK ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections (0 ms) 14: [ RUN ] DensityFittingForce.pullsTowardsDerivative 14: [ OK ] DensityFittingForce.pullsTowardsDerivative (0 ms) 14: [----------] 3 tests from DensityFittingForce (0 ms total) 14: 14: [----------] 2 tests from InvertMatrixTest 14: [ RUN ] InvertMatrixTest.IdentityIsImpotent 14: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertMatrixTest.ComputesInverse 14: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) 14: [----------] 2 tests from InvertMatrixTest (0 ms total) 14: 14: [----------] 2 tests from InvertBoxMatrixTest 14: [ RUN ] InvertBoxMatrixTest.IdentityIsImpotent 14: [ OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertBoxMatrixTest.ComputesInverseInPlace 14: [ OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms) 14: [----------] 2 tests from InvertBoxMatrixTest (0 ms total) 14: 14: [----------] 15 tests from MatrixTest 14: [ RUN ] MatrixTest.canSetFromArray 14: [ OK ] MatrixTest.canSetFromArray (0 ms) 14: [ RUN ] MatrixTest.canSetStaticallyFromList 14: [ OK ] MatrixTest.canSetStaticallyFromList (0 ms) 14: [ RUN ] MatrixTest.canConstructAndFill 14: [ OK ] MatrixTest.canConstructAndFill (0 ms) 14: [ RUN ] MatrixTest.canSetValues 14: [ OK ] MatrixTest.canSetValues (0 ms) 14: [ RUN ] MatrixTest.canCopyAssign 14: [ OK ] MatrixTest.canCopyAssign (0 ms) 14: [ RUN ] MatrixTest.canSwap 14: [ OK ] MatrixTest.canSwap (0 ms) 14: [ RUN ] MatrixTest.staticMultiDimArrayExtent 14: [ OK ] MatrixTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MatrixTest.determinantWorks 14: [ OK ] MatrixTest.determinantWorks (0 ms) 14: [ RUN ] MatrixTest.noninvertableDeterminantIsZero 14: [ OK ] MatrixTest.noninvertableDeterminantIsZero (0 ms) 14: [ RUN ] MatrixTest.determinantOfDiagonalMatrix 14: [ OK ] MatrixTest.determinantOfDiagonalMatrix (0 ms) 14: [ RUN ] MatrixTest.traceWorks 14: [ OK ] MatrixTest.traceWorks (0 ms) 14: [ RUN ] MatrixTest.transposeWorks 14: [ OK ] MatrixTest.transposeWorks (0 ms) 14: [ RUN ] MatrixTest.transposeOfSymmetricMatrix 14: [ OK ] MatrixTest.transposeOfSymmetricMatrix (0 ms) 14: [ RUN ] MatrixTest.canCreateFromLegacyMatrix 14: [ OK ] MatrixTest.canCreateFromLegacyMatrix (0 ms) 14: [ RUN ] MatrixTest.canFillLegacyMatrix 14: [ OK ] MatrixTest.canFillLegacyMatrix (0 ms) 14: [----------] 15 tests from MatrixTest (1 ms total) 14: 14: [----------] 25 tests from MultiDimArrayTest 14: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic 14: [ OK ] MultiDimArrayTest.canConstructAndFillStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canConstructAndFillDynamic 14: [ OK ] MultiDimArrayTest.canConstructAndFillDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInStatic 14: [ OK ] MultiDimArrayTest.canSetValuesInStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInDynamic 14: [ OK ] MultiDimArrayTest.canSetValuesInDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructStatic 14: [ OK ] MultiDimArrayTest.canMoveConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructDynamic 14: [ OK ] MultiDimArrayTest.canMoveConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignStatic 14: [ OK ] MultiDimArrayTest.canMoveAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignDynamic 14: [ OK ] MultiDimArrayTest.canMoveAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructStatic 14: [ OK ] MultiDimArrayTest.canCopyConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructDynamic 14: [ OK ] MultiDimArrayTest.canCopyConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignStatic 14: [ OK ] MultiDimArrayTest.canCopyAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignDynamic 14: [ OK ] MultiDimArrayTest.canCopyAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapStatic 14: [ OK ] MultiDimArrayTest.canSwapStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapDynamic 14: [ OK ] MultiDimArrayTest.canSwapDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayFromArray 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayFromArray (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToView 14: [ OK ] MultiDimArrayTest.conversionToView (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToConstView 14: [ OK ] MultiDimArrayTest.conversionToConstView (0 ms) 14: [ RUN ] MultiDimArrayTest.viewBegin 14: [ OK ] MultiDimArrayTest.viewBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.viewEnd 14: [ OK ] MultiDimArrayTest.viewEnd (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstBegin 14: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstEnd 14: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) 14: [----------] 25 tests from MultiDimArrayTest (0 ms total) 14: 14: [----------] 4 tests from MultiDimArrayToMdSpanTest 14: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.convertsToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.constArrayToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.constArrayToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan (0 ms) 14: [----------] 4 tests from MultiDimArrayToMdSpanTest (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/0, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/0.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/0.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanCopyAssign 14: [ OK ] PaddedVectorTest/0.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanMoveAssign 14: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanSwap 14: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/0 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/1, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/1.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/1.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanCopyAssign 14: [ OK ] PaddedVectorTest/1.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanMoveAssign 14: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanSwap 14: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/1 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/2, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/2.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/2.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanCopyAssign 14: [ OK ] PaddedVectorTest/2.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanMoveAssign 14: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanSwap 14: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/2 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/3.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/3.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanCopyAssign 14: [ OK ] PaddedVectorTest/3.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanMoveAssign 14: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanSwap 14: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/3 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/4.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/4.ConstructsResizesAndReserves (1 ms) 14: [ RUN ] PaddedVectorTest/4.CanCopyAssign 14: [ OK ] PaddedVectorTest/4.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanMoveAssign 14: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanSwap 14: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/4 (1 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/5.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/5.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanCopyAssign 14: [ OK ] PaddedVectorTest/5.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanMoveAssign 14: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanSwap 14: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/5 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/6.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/6.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanCopyAssign 14: [ OK ] PaddedVectorTest/6.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanMoveAssign 14: [ OK ] PaddedVectorTest/6.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanSwap 14: [ OK ] PaddedVectorTest/6.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/6 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/7, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/7.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/7.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanCopyAssign 14: [ OK ] PaddedVectorTest/7.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanMoveAssign 14: [ OK ] PaddedVectorTest/7.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanSwap 14: [ OK ] PaddedVectorTest/7.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/7 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/8, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/8.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/8.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanCopyAssign 14: [ OK ] PaddedVectorTest/8.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanMoveAssign 14: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanSwap 14: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/8 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/9.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/9.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanCopyAssign 14: [ OK ] PaddedVectorTest/9.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanMoveAssign 14: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanSwap 14: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/9 (0 ms total) 14: 14: [----------] 37 tests from RVecTest 14: [ RUN ] RVecTest.CanBeStoredInVector 14: [ OK ] RVecTest.CanBeStoredInVector (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyFrom_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyTo_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAsMutable_rvec 14: [ OK ] RVecTest.WorksAsMutable_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Array 14: [ OK ] RVecTest.WorksAs_rvec_Array (0 ms) 14: [ RUN ] RVecTest.CanAddRVecToRvec 14: [ OK ] RVecTest.CanAddRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanAddAssignRVecToRvec 14: [ OK ] RVecTest.CanAddAssignRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractRVecFromRvec 14: [ OK ] RVecTest.CanSubtractRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractAssignRVecFromRvec 14: [ OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanDotProductRVecByRvec 14: [ OK ] RVecTest.CanDotProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanCrossProductRVecByRvec 14: [ OK ] RVecTest.CanCrossProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVecInplace 14: [ OK ] RVecTest.CanDivideRVecInplace (0 ms) 14: [ RUN ] RVecTest.CanScaleRVec 14: [ OK ] RVecTest.CanScaleRVec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVec 14: [ OK ] RVecTest.CanDivideRVec (0 ms) 14: [ RUN ] RVecTest.CanDoUnitvFromRVec 14: [ OK ] RVecTest.CanDoUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanSqLengthOfRVec 14: [ OK ] RVecTest.CanSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanLengthOfRVec 14: [ OK ] RVecTest.CanLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToRVec 14: [ OK ] RVecTest.CanCastToRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToDVec 14: [ OK ] RVecTest.CanCastToDVec (0 ms) 14: [ RUN ] RVecTest.CanLeftScalarMultiply 14: [ OK ] RVecTest.CanLeftScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanRightScalarMultiply 14: [ OK ] RVecTest.CanRightScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanGetUnitvFromRVec 14: [ OK ] RVecTest.CanGetUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanGetSqLengthOfRVec 14: [ OK ] RVecTest.CanGetSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanGetLengthOfRVec 14: [ OK ] RVecTest.CanGetLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoCrossProductOfRVec 14: [ OK ] RVecTest.CanDoCrossProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoDotProductOfRVec 14: [ OK ] RVecTest.CanDoDotProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanScaleByVector 14: [ OK ] RVecTest.CanScaleByVector (0 ms) 14: [ RUN ] RVecTest.asIVec 14: [ OK ] RVecTest.asIVec (0 ms) 14: [ RUN ] RVecTest.elementWiseMin 14: [ OK ] RVecTest.elementWiseMin (0 ms) 14: [ RUN ] RVecTest.elementWiseMax 14: [ OK ] RVecTest.elementWiseMax (0 ms) 14: [ RUN ] RVecTest.WorksAs_dvec_Reference 14: [ OK ] RVecTest.WorksAs_dvec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_ivec_Reference 14: [ OK ] RVecTest.WorksAs_ivec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Reference 14: [ OK ] RVecTest.WorksAs_rvec_Reference (0 ms) 14: [ RUN ] RVecTest.CopyConstructorWorks 14: [ OK ] RVecTest.CopyConstructorWorks (0 ms) 14: [ RUN ] RVecTest.CopyAssignmentWorks 14: [ OK ] RVecTest.CopyAssignmentWorks (0 ms) 14: [ RUN ] RVecTest.MoveConstructorWorks 14: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 14: [ RUN ] RVecTest.MoveAssignmentWorks 14: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) 14: [----------] 37 tests from RVecTest (1 ms total) 14: 14: [----------] Global test environment tear-down 14: [==========] 204 tests from 29 test cases ran. (53 ms total) 14: [ PASSED ] 204 tests. 14/52 Test #14: MathUnitTests ....................... Passed 0.06 sec test 15 Start 15: MdrunUtilityUnitTests 15: Test command: /<>/build/basic-dp/bin/mdrunutility-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MdrunUtilityUnitTests.xml" 15: Test timeout computed to be: 30 15: [==========] Running 17 tests from 1 test case. 15: [----------] Global test environment set-up. 15: [----------] 17 tests from ThreadAffinityTest 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 15: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 15: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithUnknownHardware 15: [ OK ] ThreadAffinityTest.DoesNothingWithUnknownHardware (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooManyThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooManyThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeOffset 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeOffset (1 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeStride 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeStride (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithAuto 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 15: NOTE: Affinity setting failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (1 ms) 15: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 15: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 15: NOTE: Affinity setting for 1/2 threads failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) 15: [----------] 17 tests from ThreadAffinityTest (2 ms total) 15: 15: [----------] Global test environment tear-down 15: [==========] 17 tests from 1 test case ran. (2 ms total) 15: [ PASSED ] 17 tests. 15/52 Test #15: MdrunUtilityUnitTests ............... Passed 0.01 sec test 16 Start 16: MdrunUtilityMpiUnitTests 16: Test command: /<>/build/basic-dp/bin/mdrunutility-mpi-test "-ntmpi" "4" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MdrunUtilityMpiUnitTests.xml" 16: Test timeout computed to be: 30 16: [==========] Running 13 tests from 2 test cases. 16: [----------] Global test environment set-up. 16: [----------] 6 tests from ThreadAffinityMultiRankTest 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 16: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (78 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 16: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (79 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 16: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 16: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (7 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (4 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (4 ms) 16: [----------] 6 tests from ThreadAffinityMultiRankTest (173 ms total) 16: 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (4 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (76 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (28 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (4 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (4 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (2 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (6 ms) 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (124 ms total) 16: 16: [----------] Global test environment tear-down 16: [==========] 13 tests from 2 test cases ran. (297 ms total) 16: [ PASSED ] 13 tests. 16/52 Test #16: MdrunUtilityMpiUnitTests ............ Passed 0.30 sec test 17 Start 17: MDSpanTests 17: Test command: /<>/build/basic-dp/bin/mdspan-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MDSpanTests.xml" 17: Test timeout computed to be: 30 17: [==========] Running 32 tests from 7 test cases. 17: [----------] Global test environment set-up. 17: [----------] 4 tests from BasicAccessorPolicy 17: [ RUN ] BasicAccessorPolicy.Decay 17: [ OK ] BasicAccessorPolicy.Decay (0 ms) 17: [ RUN ] BasicAccessorPolicy.Access 17: [ OK ] BasicAccessorPolicy.Access (0 ms) 17: [ RUN ] BasicAccessorPolicy.Offset 17: [ OK ] BasicAccessorPolicy.Offset (0 ms) 17: [ RUN ] BasicAccessorPolicy.CopyAccessor 17: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) 17: [----------] 4 tests from BasicAccessorPolicy (0 ms total) 17: 17: [----------] 4 tests from ExtentsTest 17: [ RUN ] ExtentsTest.Construction 17: [ OK ] ExtentsTest.Construction (0 ms) 17: [ RUN ] ExtentsTest.PurelyStatic 17: [ OK ] ExtentsTest.PurelyStatic (0 ms) 17: [ RUN ] ExtentsTest.RankNought 17: [ OK ] ExtentsTest.RankNought (0 ms) 17: [ RUN ] ExtentsTest.Assignment 17: [ OK ] ExtentsTest.Assignment (0 ms) 17: [----------] 4 tests from ExtentsTest (0 ms total) 17: 17: [----------] 8 tests from MdSpanExtension 17: [ RUN ] MdSpanExtension.SlicingAllStatic 17: [ OK ] MdSpanExtension.SlicingAllStatic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingDynamic 17: [ OK ] MdSpanExtension.SlicingDynamic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingAllStatic3D 17: [ OK ] MdSpanExtension.SlicingAllStatic3D (0 ms) 17: [ RUN ] MdSpanExtension.SlicingEqualsView3D 17: [ OK ] MdSpanExtension.SlicingEqualsView3D (0 ms) 17: [ RUN ] MdSpanExtension.additionWorks 17: [ OK ] MdSpanExtension.additionWorks (0 ms) 17: [ RUN ] MdSpanExtension.subtractionWorks 17: [ OK ] MdSpanExtension.subtractionWorks (0 ms) 17: [ RUN ] MdSpanExtension.multiplicationWorks 17: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 17: [ RUN ] MdSpanExtension.divisionWorks 17: [ OK ] MdSpanExtension.divisionWorks (0 ms) 17: [----------] 8 tests from MdSpanExtension (0 ms total) 17: 17: [----------] 3 tests from LayoutTests 17: [ RUN ] LayoutTests.LayoutRightConstruction 17: [ OK ] LayoutTests.LayoutRightConstruction (0 ms) 17: [ RUN ] LayoutTests.LayoutRightProperties 17: [ OK ] LayoutTests.LayoutRightProperties (0 ms) 17: [ RUN ] LayoutTests.LayoutRightOperator 17: [ OK ] LayoutTests.LayoutRightOperator (0 ms) 17: [----------] 3 tests from LayoutTests (0 ms total) 17: 17: [----------] 1 test from MdSpanTest 17: [ RUN ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly 17: [ OK ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly (0 ms) 17: [----------] 1 test from MdSpanTest (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/0, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/0.Rank 17: [ OK ] MdSpanTest/0.Rank (0 ms) 17: [ RUN ] MdSpanTest/0.DynamicRank 17: [ OK ] MdSpanTest/0.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/0.Extents 17: [ OK ] MdSpanTest/0.Extents (0 ms) 17: [ RUN ] MdSpanTest/0.Strides 17: [ OK ] MdSpanTest/0.Strides (0 ms) 17: [ RUN ] MdSpanTest/0.Properties 17: [ OK ] MdSpanTest/0.Properties (0 ms) 17: [ RUN ] MdSpanTest/0.Operator 17: [ OK ] MdSpanTest/0.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/0 (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/1.Rank 17: [ OK ] MdSpanTest/1.Rank (0 ms) 17: [ RUN ] MdSpanTest/1.DynamicRank 17: [ OK ] MdSpanTest/1.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/1.Extents 17: [ OK ] MdSpanTest/1.Extents (0 ms) 17: [ RUN ] MdSpanTest/1.Strides 17: [ OK ] MdSpanTest/1.Strides (0 ms) 17: [ RUN ] MdSpanTest/1.Properties 17: [ OK ] MdSpanTest/1.Properties (0 ms) 17: [ RUN ] MdSpanTest/1.Operator 17: [ OK ] MdSpanTest/1.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/1 (0 ms total) 17: 17: [----------] Global test environment tear-down 17: [==========] 32 tests from 7 test cases ran. (1 ms total) 17: [ PASSED ] 32 tests. 17/52 Test #17: MDSpanTests ......................... Passed 0.01 sec test 18 Start 18: OnlineHelpUnitTests 18: Test command: /<>/build/basic-dp/bin/onlinehelp-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/OnlineHelpUnitTests.xml" 18: Test timeout computed to be: 30 18: [==========] Running 22 tests from 4 test cases. 18: [----------] Global test environment set-up. 18: [----------] 6 tests from TextTableFormatterTest 18: [ RUN ] TextTableFormatterTest.HandlesBasicCase 18: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesIndentation 18: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 18: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 18: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) 18: [----------] 6 tests from TextTableFormatterTest (0 ms total) 18: 18: [----------] 3 tests from HelpManagerTest 18: [ RUN ] HelpManagerTest.HandlesRootTopic 18: [ OK ] HelpManagerTest.HandlesRootTopic (0 ms) 18: [ RUN ] HelpManagerTest.HandlesSubTopics 18: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 18: [ RUN ] HelpManagerTest.HandlesInvalidTopics 18: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) 18: [----------] 3 tests from HelpManagerTest (0 ms total) 18: 18: [----------] 2 tests from HelpTopicFormattingTest 18: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 18: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 18: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 18: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) 18: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 18: 18: [----------] 11 tests from HelpWriterContextTest 18: [ RUN ] HelpWriterContextTest.FormatsParagraphs 18: [ OK ] HelpWriterContextTest.FormatsParagraphs (1 ms) 18: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs 18: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 18: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 18: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralText 18: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsBulletList 18: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 18: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 18: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsGridTable 18: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsTitles 18: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) 18: [----------] 11 tests from HelpWriterContextTest (1 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 22 tests from 4 test cases ran. (1 ms total) 18: [ PASSED ] 22 tests. 18/52 Test #18: OnlineHelpUnitTests ................. Passed 0.01 sec test 19 Start 19: OptionsUnitTests 19: Test command: /<>/build/basic-dp/bin/options-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/OptionsUnitTests.xml" 19: Test timeout computed to be: 30 19: [==========] Running 110 tests from 18 test cases. 19: [----------] Global test environment set-up. 19: [----------] 5 tests from AbstractOptionStorageTest 19: [ RUN ] AbstractOptionStorageTest.HandlesSetInFinish 19: [ OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueRemoval 19: [ OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 19: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) 19: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 19: 19: [----------] 8 tests from FileNameOptionTest 19: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredOptionWithoutValue 19: [ OK ] FileNameOptionTest.HandlesRequiredOptionWithoutValue (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalUnsetOption 19: [ OK ] FileNameOptionTest.HandlesOptionalUnsetOption (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 19: [----------] 8 tests from FileNameOptionTest (0 ms total) 19: 19: [----------] 15 tests from FileNameOptionManagerTest 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 19: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 19: [----------] 15 tests from FileNameOptionManagerTest (0 ms total) 19: 19: [----------] 1 test from OptionsTest 19: [ RUN ] OptionsTest.FailsOnNonsafeStorage 19: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) 19: [----------] 1 test from OptionsTest (0 ms total) 19: 19: [----------] 9 tests from OptionsAssignerTest 19: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter 19: [ OK ] OptionsAssignerTest.HandlesMissingRequiredParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue 19: [ OK ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesInvalidMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesInvalidMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMissingValue 19: [ OK ] OptionsAssignerTest.HandlesMissingValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesExtraValue 19: [ OK ] OptionsAssignerTest.HandlesExtraValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesGroups 19: [ OK ] OptionsAssignerTest.HandlesGroups (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesSections 19: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 19: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) 19: [----------] 9 tests from OptionsAssignerTest (0 ms total) 19: 19: [----------] 4 tests from OptionsAssignerBooleanTest 19: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue 19: [ OK ] OptionsAssignerBooleanTest.StoresYesValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue 19: [ OK ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo 19: [ OK ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue 19: [ OK ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue (0 ms) 19: [----------] 4 tests from OptionsAssignerBooleanTest (0 ms total) 19: 19: [----------] 13 tests from OptionsAssignerIntegerTest 19: [ RUN ] OptionsAssignerIntegerTest.StoresSingleValue 19: [ OK ] OptionsAssignerIntegerTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesInvalidValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesOverflow 19: [ OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet 19: [ OK ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesBothDefaultValues 19: [ OK ] OptionsAssignerIntegerTest.HandlesBothDefaultValues (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresToVector 19: [ OK ] OptionsAssignerIntegerTest.StoresToVector (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectors 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectors (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms) 19: [----------] 13 tests from OptionsAssignerIntegerTest (0 ms total) 19: 19: [----------] 5 tests from OptionsAssignerDoubleTest 19: [ RUN ] OptionsAssignerDoubleTest.StoresSingleValue 19: [ OK ] OptionsAssignerDoubleTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 19: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) 19: [----------] 5 tests from OptionsAssignerDoubleTest (1 ms total) 19: 19: [----------] 9 tests from OptionsAssignerStringTest 19: [ RUN ] OptionsAssignerStringTest.StoresSingleValue 19: [ OK ] OptionsAssignerStringTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesIncorrectEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.CompletesEnumValue 19: [ OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumWithNoValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 9 tests from OptionsAssignerStringTest (0 ms total) 19: 19: [----------] 6 tests from OptionsAssignerEnumTest 19: [ RUN ] OptionsAssignerEnumTest.StoresSingleValue 19: [ OK ] OptionsAssignerEnumTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.StoresVectorValues 19: [ OK ] OptionsAssignerEnumTest.StoresVectorValues (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange 19: [ OK ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 6 tests from OptionsAssignerEnumTest (0 ms total) 19: 19: [----------] 8 tests from RepeatingOptionSectionTest 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesSingleInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesSingleInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesDefaultValue 19: [ OK ] RepeatingOptionSectionTest.HandlesDefaultValue (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesTwoInstances 19: [ OK ] RepeatingOptionSectionTest.HandlesTwoInstances (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 19: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) 19: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total) 19: 19: [----------] 1 test from TimeUnitManagerTest 19: [ RUN ] TimeUnitManagerTest.BasicOperations 19: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) 19: [----------] 1 test from TimeUnitManagerTest (0 ms total) 19: 19: [----------] 4 tests from TimeUnitBehaviorTest 19: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue 19: [ OK ] TimeUnitBehaviorTest.ScalesAssignedOptionValue (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues 19: [ OK ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources 19: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 19: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (1 ms) 19: [----------] 4 tests from TimeUnitBehaviorTest (1 ms total) 19: 19: [----------] 2 tests from TreeValueSupportAssignTest 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms) 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms) 19: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total) 19: 19: [----------] 1 test from TreeValueSupportAssignErrorTest 19: [ RUN ] TreeValueSupportAssignErrorTest.HandlesInvalidValue 19: [ OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (0 ms) 19: [----------] 1 test from TreeValueSupportAssignErrorTest (0 ms total) 19: 19: [----------] 5 tests from TreeValueSupportCheckTest 19: [ RUN ] TreeValueSupportCheckTest.HandlesEmpty 19: [ OK ] TreeValueSupportCheckTest.HandlesEmpty (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 19: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 19: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) 19: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 19: 19: [----------] 6 tests from TreeValueSupportAdjustTest 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 19: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 19: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) 19: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 19: 19: [----------] 8 tests from TreeValueSupportTest 19: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 19: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 19: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsInt64Option 19: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsStringOption 19: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsFloatOption 19: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 19: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumIntOption 19: [ OK ] TreeValueSupportTest.SupportsEnumIntOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumOption 19: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) 19: [----------] 8 tests from TreeValueSupportTest (1 ms total) 19: 19: [----------] Global test environment tear-down 19: [==========] 110 tests from 18 test cases ran. (5 ms total) 19: [ PASSED ] 110 tests. 19/52 Test #19: OptionsUnitTests .................... Passed 0.01 sec test 20 Start 20: PbcutilUnitTest 20: Test command: /<>/build/basic-dp/bin/pbcutil-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/PbcutilUnitTest.xml" 20: Test timeout computed to be: 30 20: [==========] Running 3 tests from 2 test cases. 20: [----------] Global test environment set-up. 20: [----------] 1 test from PbcTest 20: [ RUN ] PbcTest.CalcShiftsWorks 20: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 20: [----------] 1 test from PbcTest (0 ms total) 20: 20: [----------] 2 tests from PbcEnumsTest 20: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.CenteringTypeNamesAreCorrect (0 ms) 20: [ RUN ] PbcEnumsTest.UnitCellTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.UnitCellTypeNamesAreCorrect (0 ms) 20: [----------] 2 tests from PbcEnumsTest (0 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 3 tests from 2 test cases ran. (0 ms total) 20: [ PASSED ] 3 tests. 20/52 Test #20: PbcutilUnitTest ..................... Passed 0.01 sec test 21 Start 21: RandomUnitTests 21: Test command: /<>/build/basic-dp/bin/random-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/RandomUnitTests.xml" 21: Test timeout computed to be: 30 21: [==========] Running 44 tests from 10 test cases. 21: [----------] Global test environment set-up. 21: [----------] 4 tests from ExponentialDistributionTest 21: [ RUN ] ExponentialDistributionTest.Output 21: [ OK ] ExponentialDistributionTest.Output (0 ms) 21: [ RUN ] ExponentialDistributionTest.Logical 21: [ OK ] ExponentialDistributionTest.Logical (0 ms) 21: [ RUN ] ExponentialDistributionTest.Reset 21: [ OK ] ExponentialDistributionTest.Reset (0 ms) 21: [ RUN ] ExponentialDistributionTest.AltParam 21: [ OK ] ExponentialDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from ExponentialDistributionTest (0 ms total) 21: 21: [----------] 4 tests from GammaDistributionTest 21: [ RUN ] GammaDistributionTest.Output 21: [ OK ] GammaDistributionTest.Output (0 ms) 21: [ RUN ] GammaDistributionTest.Logical 21: [ OK ] GammaDistributionTest.Logical (0 ms) 21: [ RUN ] GammaDistributionTest.Reset 21: [ OK ] GammaDistributionTest.Reset (0 ms) 21: [ RUN ] GammaDistributionTest.AltParam 21: [ OK ] GammaDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from GammaDistributionTest (0 ms total) 21: 21: [----------] 4 tests from NormalDistributionTest 21: [ RUN ] NormalDistributionTest.Output 21: [ OK ] NormalDistributionTest.Output (0 ms) 21: [ RUN ] NormalDistributionTest.Logical 21: [ OK ] NormalDistributionTest.Logical (0 ms) 21: [ RUN ] NormalDistributionTest.Reset 21: [ OK ] NormalDistributionTest.Reset (0 ms) 21: [ RUN ] NormalDistributionTest.AltParam 21: [ OK ] NormalDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from NormalDistributionTest (1 ms total) 21: 21: [----------] 1 test from SeedTest 21: [ RUN ] SeedTest.makeRandomSeed 21: [ OK ] SeedTest.makeRandomSeed (0 ms) 21: [----------] 1 test from SeedTest (0 ms total) 21: 21: [----------] 6 tests from TabulatedNormalDistributionTest 21: [ RUN ] TabulatedNormalDistributionTest.Output14 21: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Output16 21: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 21: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Logical 21: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Reset 21: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.AltParam 21: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) 21: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 21: 21: [----------] 1 test from TabulatedNormalDistributionTableTest 21: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties 21: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (0 ms) 21: [----------] 1 test from TabulatedNormalDistributionTableTest (0 ms total) 21: 21: [----------] 6 tests from ThreeFry2x64Test 21: [ RUN ] ThreeFry2x64Test.Logical 21: [ OK ] ThreeFry2x64Test.Logical (0 ms) 21: [ RUN ] ThreeFry2x64Test.InternalCounterSequence 21: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 21: [ RUN ] ThreeFry2x64Test.Reseed 21: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 21: [ RUN ] ThreeFry2x64Test.Discard 21: [ OK ] ThreeFry2x64Test.Discard (0 ms) 21: [ RUN ] ThreeFry2x64Test.InvalidCounter 21: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 21: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 21: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) 21: [----------] 6 tests from ThreeFry2x64Test (1 ms total) 21: 21: [----------] 4 tests from UniformIntDistributionTest 21: [ RUN ] UniformIntDistributionTest.Output 21: [ OK ] UniformIntDistributionTest.Output (0 ms) 21: [ RUN ] UniformIntDistributionTest.Logical 21: [ OK ] UniformIntDistributionTest.Logical (0 ms) 21: [ RUN ] UniformIntDistributionTest.Reset 21: [ OK ] UniformIntDistributionTest.Reset (0 ms) 21: [ RUN ] UniformIntDistributionTest.AltParam 21: [ OK ] UniformIntDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from UniformIntDistributionTest (0 ms total) 21: 21: [----------] 5 tests from UniformRealDistributionTest 21: [ RUN ] UniformRealDistributionTest.GenerateCanonical 21: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Output 21: [ OK ] UniformRealDistributionTest.Output (0 ms) 21: [ RUN ] UniformRealDistributionTest.Logical 21: [ OK ] UniformRealDistributionTest.Logical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Reset 21: [ OK ] UniformRealDistributionTest.Reset (0 ms) 21: [ RUN ] UniformRealDistributionTest.AltParam 21: [ OK ] UniformRealDistributionTest.AltParam (0 ms) 21: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 21: 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 21: 21: [----------] Global test environment tear-down 21: [==========] 44 tests from 10 test cases ran. (2 ms total) 21: [ PASSED ] 44 tests. 21/52 Test #21: RandomUnitTests ..................... Passed 0.01 sec test 22 Start 22: RestraintTests 22: Test command: /<>/build/basic-dp/bin/restraintpotential-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/RestraintTests.xml" 22: Test timeout computed to be: 30 22: [==========] Running 1 test from 1 test case. 22: [----------] Global test environment set-up. 22: [----------] 1 test from RestraintManager 22: [ RUN ] RestraintManager.restraintList 22: [ OK ] RestraintManager.restraintList (0 ms) 22: [----------] 1 test from RestraintManager (0 ms total) 22: 22: [----------] Global test environment tear-down 22: [==========] 1 test from 1 test case ran. (0 ms total) 22: [ PASSED ] 1 test. 22/52 Test #22: RestraintTests ...................... Passed 0.01 sec test 23 Start 23: TableUnitTests 23: Test command: /<>/build/basic-dp/bin/table-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/TableUnitTests.xml" 23: Test timeout computed to be: 30 23: [==========] Running 20 tests from 2 test cases. 23: [----------] Global test environment set-up. 23: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 23: [ RUN ] SplineTableTest/0.HandlesIncorrectInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 23: [ RUN ] SplineTableTest/0.Sinc 23: [ OK ] SplineTableTest/0.Sinc (0 ms) 23: [ RUN ] SplineTableTest/0.LJ12 23: [ OK ] SplineTableTest/0.LJ12 (7 ms) 23: [ RUN ] SplineTableTest/0.PmeCorrection 23: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 23: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (1 ms) 23: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/0.TwoFunctions 23: [ OK ] SplineTableTest/0.TwoFunctions (12 ms) 23: [ RUN ] SplineTableTest/0.ThreeFunctions 23: [ OK ] SplineTableTest/0.ThreeFunctions (13 ms) 23: [ RUN ] SplineTableTest/0.Simd 23: [ OK ] SplineTableTest/0.Simd (2 ms) 23: [ RUN ] SplineTableTest/0.SimdTwoFunctions 23: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) 23: [----------] 10 tests from SplineTableTest/0 (47 ms total) 23: 23: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 23: [ RUN ] SplineTableTest/1.HandlesIncorrectInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 23: [ RUN ] SplineTableTest/1.Sinc 23: [ OK ] SplineTableTest/1.Sinc (1 ms) 23: [ RUN ] SplineTableTest/1.LJ12 23: [ OK ] SplineTableTest/1.LJ12 (17 ms) 23: [ RUN ] SplineTableTest/1.PmeCorrection 23: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 23: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (1 ms) 23: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/1.TwoFunctions 23: [ OK ] SplineTableTest/1.TwoFunctions (34 ms) 23: [ RUN ] SplineTableTest/1.ThreeFunctions 23: [ OK ] SplineTableTest/1.ThreeFunctions (38 ms) 23: [ RUN ] SplineTableTest/1.Simd 23: [ OK ] SplineTableTest/1.Simd (7 ms) 23: [ RUN ] SplineTableTest/1.SimdTwoFunctions 23: [ OK ] SplineTableTest/1.SimdTwoFunctions (30 ms) 23: [----------] 10 tests from SplineTableTest/1 (129 ms total) 23: 23: [----------] Global test environment tear-down 23: [==========] 20 tests from 2 test cases ran. (176 ms total) 23: [ PASSED ] 20 tests. 23/52 Test #23: TableUnitTests ...................... Passed 0.18 sec test 24 Start 24: TaskAssignmentUnitTests 24: Test command: /<>/build/basic-dp/bin/taskassignment-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/TaskAssignmentUnitTests.xml" 24: Test timeout computed to be: 30 24: [==========] Running 3 tests from 2 test cases. 24: [----------] Global test environment set-up. 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 24: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork 24: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 24: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 24: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 24: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow 24: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms) 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 2 test cases ran. (0 ms total) 24: [ PASSED ] 3 tests. 24/52 Test #24: TaskAssignmentUnitTests ............. Passed 0.01 sec test 25 Start 25: TopologyTest 25: Test command: /<>/build/basic-dp/bin/topology-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/TopologyTest.xml" 25: Test timeout computed to be: 30 25: [==========] Running 11 tests from 3 test cases. 25: [----------] Global test environment set-up. 25: [----------] 3 tests from ExclusionBlockTest 25: [ RUN ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks 25: [ OK ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks (0 ms) 25: [ RUN ] ExclusionBlockTest.ConvertExclusionBlockToBlocka 25: [ OK ] ExclusionBlockTest.ConvertExclusionBlockToBlocka (0 ms) 25: [ RUN ] ExclusionBlockTest.MergeExclusions 25: [ OK ] ExclusionBlockTest.MergeExclusions (0 ms) 25: [----------] 3 tests from ExclusionBlockTest (0 ms total) 25: 25: [----------] 2 tests from MtopTest 25: [ RUN ] MtopTest.RangeBasedLoop 25: [ OK ] MtopTest.RangeBasedLoop (0 ms) 25: [ RUN ] MtopTest.Operators 25: [ OK ] MtopTest.Operators (0 ms) 25: [----------] 2 tests from MtopTest (0 ms total) 25: 25: [----------] 6 tests from SymtabTest 25: [ RUN ] SymtabTest.EmptyOnOpen 25: [ OK ] SymtabTest.EmptyOnOpen (0 ms) 25: [ RUN ] SymtabTest.AddSingleEntry 25: [ OK ] SymtabTest.AddSingleEntry (0 ms) 25: [ RUN ] SymtabTest.AddTwoDistinctEntries 25: [ OK ] SymtabTest.AddTwoDistinctEntries (0 ms) 25: [ RUN ] SymtabTest.TryToAddDuplicates 25: [ OK ] SymtabTest.TryToAddDuplicates (0 ms) 25: [ RUN ] SymtabTest.AddLargeNumberOfEntries 25: [ OK ] SymtabTest.AddLargeNumberOfEntries (0 ms) 25: [ RUN ] SymtabTest.NoDuplicatesInLargeTable 25: [ OK ] SymtabTest.NoDuplicatesInLargeTable (1 ms) 25: [----------] 6 tests from SymtabTest (1 ms total) 25: 25: [----------] Global test environment tear-down 25: [==========] 11 tests from 3 test cases ran. (1 ms total) 25: [ PASSED ] 11 tests. 25/52 Test #25: TopologyTest ........................ Passed 0.01 sec test 26 Start 26: PullTest 26: Test command: /<>/build/basic-dp/bin/pull-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/PullTest.xml" 26: Test timeout computed to be: 30 26: [==========] Running 5 tests from 1 test case. 26: [----------] Global test environment set-up. 26: [----------] 5 tests from PullTest 26: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox 26: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 26: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzTricBox 26: [ OK ] PullTest.MaxPullDistanceXyzTricBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzLongBox 26: [ OK ] PullTest.MaxPullDistanceXyzLongBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 26: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 26: [----------] 5 tests from PullTest (0 ms total) 26: 26: [----------] Global test environment tear-down 26: [==========] 5 tests from 1 test case ran. (0 ms total) 26: [ PASSED ] 5 tests. 26/52 Test #26: PullTest ............................ Passed 0.01 sec test 27 Start 27: AwhTest 27: Test command: /<>/build/basic-dp/bin/awh-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/AwhTest.xml" 27: Test timeout computed to be: 30 27: [==========] Running 12 tests from 4 test cases. 27: [----------] Global test environment set-up. 27: [----------] 1 test from BiasTest 27: [ RUN ] BiasTest.DetectsCovering 27: [ OK ] BiasTest.DetectsCovering (0 ms) 27: [----------] 1 test from BiasTest (0 ms total) 27: 27: [----------] 1 test from gridTest 27: [ RUN ] gridTest.neighborhood 27: [ OK ] gridTest.neighborhood (1 ms) 27: [----------] 1 test from gridTest (1 ms total) 27: 27: [----------] 8 tests from WithParameters/BiasTest 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/4 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/5 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) 27: [----------] 8 tests from WithParameters/BiasTest (3 ms total) 27: 27: [----------] 2 tests from WithParameters/BiasStateTest 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (1 ms) 27: [----------] 2 tests from WithParameters/BiasStateTest (1 ms total) 27: 27: [----------] Global test environment tear-down 27: [==========] 12 tests from 4 test cases ran. (5 ms total) 27: [ PASSED ] 12 tests. 27/52 Test #27: AwhTest ............................. Passed 0.01 sec test 28 Start 28: SimdUnitTests 28: Test command: /<>/build/basic-dp/bin/simd-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/SimdUnitTests.xml" 28: Test timeout computed to be: 30 28: [==========] Running 247 tests from 19 test cases. 28: [----------] Global test environment set-up. 28: [----------] 6 tests from SimdBootstrapTest 28: [ RUN ] SimdBootstrapTest.loadStore 28: [ OK ] SimdBootstrapTest.loadStore (0 ms) 28: [ RUN ] SimdBootstrapTest.loadU 28: [ OK ] SimdBootstrapTest.loadU (0 ms) 28: [ RUN ] SimdBootstrapTest.storeU 28: [ OK ] SimdBootstrapTest.storeU (0 ms) 28: [ RUN ] SimdBootstrapTest.loadStoreI 28: [ OK ] SimdBootstrapTest.loadStoreI (0 ms) 28: [ RUN ] SimdBootstrapTest.loadUI 28: [ OK ] SimdBootstrapTest.loadUI (0 ms) 28: [ RUN ] SimdBootstrapTest.storeUI 28: [ OK ] SimdBootstrapTest.storeUI (0 ms) 28: [----------] 6 tests from SimdBootstrapTest (0 ms total) 28: 28: [----------] 1 test from SimdTest 28: [ RUN ] SimdTest.GmxAligned 28: [ OK ] SimdTest.GmxAligned (0 ms) 28: [----------] 1 test from SimdTest (0 ms total) 28: 28: [----------] 42 tests from SimdFloatingpointTest 28: [ RUN ] SimdFloatingpointTest.setZero 28: [ OK ] SimdFloatingpointTest.setZero (0 ms) 28: [ RUN ] SimdFloatingpointTest.set 28: [ OK ] SimdFloatingpointTest.set (0 ms) 28: [ RUN ] SimdFloatingpointTest.add 28: [ OK ] SimdFloatingpointTest.add (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskAdd 28: [ OK ] SimdFloatingpointTest.maskAdd (0 ms) 28: [ RUN ] SimdFloatingpointTest.sub 28: [ OK ] SimdFloatingpointTest.sub (0 ms) 28: [ RUN ] SimdFloatingpointTest.mul 28: [ OK ] SimdFloatingpointTest.mul (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzMul 28: [ OK ] SimdFloatingpointTest.maskzMul (0 ms) 28: [ RUN ] SimdFloatingpointTest.fma 28: [ OK ] SimdFloatingpointTest.fma (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzFma 28: [ OK ] SimdFloatingpointTest.maskzFma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fms 28: [ OK ] SimdFloatingpointTest.fms (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnma 28: [ OK ] SimdFloatingpointTest.fnma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnms 28: [ OK ] SimdFloatingpointTest.fnms (0 ms) 28: [ RUN ] SimdFloatingpointTest.abs 28: [ OK ] SimdFloatingpointTest.abs (0 ms) 28: [ RUN ] SimdFloatingpointTest.neg 28: [ OK ] SimdFloatingpointTest.neg (0 ms) 28: [ RUN ] SimdFloatingpointTest.and 28: [ OK ] SimdFloatingpointTest.and (0 ms) 28: [ RUN ] SimdFloatingpointTest.or 28: [ OK ] SimdFloatingpointTest.or (0 ms) 28: [ RUN ] SimdFloatingpointTest.xor 28: [ OK ] SimdFloatingpointTest.xor (0 ms) 28: [ RUN ] SimdFloatingpointTest.andNot 28: [ OK ] SimdFloatingpointTest.andNot (0 ms) 28: [ RUN ] SimdFloatingpointTest.max 28: [ OK ] SimdFloatingpointTest.max (0 ms) 28: [ RUN ] SimdFloatingpointTest.min 28: [ OK ] SimdFloatingpointTest.min (0 ms) 28: [ RUN ] SimdFloatingpointTest.round 28: [ OK ] SimdFloatingpointTest.round (0 ms) 28: [ RUN ] SimdFloatingpointTest.roundMode 28: [ OK ] SimdFloatingpointTest.roundMode (0 ms) 28: [ RUN ] SimdFloatingpointTest.trunc 28: [ OK ] SimdFloatingpointTest.trunc (0 ms) 28: [ RUN ] SimdFloatingpointTest.frexp 28: [ OK ] SimdFloatingpointTest.frexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.ldexp 28: [ OK ] SimdFloatingpointTest.ldexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.rsqrt 28: [ OK ] SimdFloatingpointTest.rsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRsqrt 28: [ OK ] SimdFloatingpointTest.maskzRsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.rcp 28: [ OK ] SimdFloatingpointTest.rcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRcp 28: [ OK ] SimdFloatingpointTest.maskzRcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpEqAndSelectByMask 28: [ OK ] SimdFloatingpointTest.cmpEqAndSelectByMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.selectByNotMask 28: [ OK ] SimdFloatingpointTest.selectByNotMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpNe 28: [ OK ] SimdFloatingpointTest.cmpNe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLe 28: [ OK ] SimdFloatingpointTest.cmpLe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLt 28: [ OK ] SimdFloatingpointTest.cmpLt (0 ms) 28: [ RUN ] SimdFloatingpointTest.testBits 28: [ OK ] SimdFloatingpointTest.testBits (0 ms) 28: [ RUN ] SimdFloatingpointTest.andB 28: [ OK ] SimdFloatingpointTest.andB (0 ms) 28: [ RUN ] SimdFloatingpointTest.orB 28: [ OK ] SimdFloatingpointTest.orB (0 ms) 28: [ RUN ] SimdFloatingpointTest.anyTrueB 28: [ OK ] SimdFloatingpointTest.anyTrueB (0 ms) 28: [ RUN ] SimdFloatingpointTest.blend 28: [ OK ] SimdFloatingpointTest.blend (0 ms) 28: [ RUN ] SimdFloatingpointTest.reduce 28: [ OK ] SimdFloatingpointTest.reduce (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 28: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 28: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) 28: [----------] 42 tests from SimdFloatingpointTest (1 ms total) 28: 28: [----------] 13 tests from SimdFloatingpointUtilTest 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterStoreU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterStoreU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.expandScalarsToTriplets 28: [ OK ] SimdFloatingpointUtilTest.expandScalarsToTriplets (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.reduceIncr4Sum 28: [ OK ] SimdFloatingpointUtilTest.reduceIncr4Sum (0 ms) 28: [----------] 13 tests from SimdFloatingpointUtilTest (1 ms total) 28: 28: [----------] 3 tests from SimdVectorOperationsTest 28: [ RUN ] SimdVectorOperationsTest.iprod 28: [ OK ] SimdVectorOperationsTest.iprod (0 ms) 28: [ RUN ] SimdVectorOperationsTest.norm2 28: [ OK ] SimdVectorOperationsTest.norm2 (0 ms) 28: [ RUN ] SimdVectorOperationsTest.cprod 28: [ OK ] SimdVectorOperationsTest.cprod (0 ms) 28: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 28: 28: [----------] 56 tests from SimdMathTest 28: [ RUN ] SimdMathTest.generateTestPointsDouble 28: [ OK ] SimdMathTest.generateTestPointsDouble (1 ms) 28: [ RUN ] SimdMathTest.copysign 28: [ OK ] SimdMathTest.copysign (0 ms) 28: [ RUN ] SimdMathTest.invsqrt 28: [ OK ] SimdMathTest.invsqrt (0 ms) 28: [ RUN ] SimdMathTest.maskzInvsqrt 28: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPair 28: [ OK ] SimdMathTest.invsqrtPair (1 ms) 28: [ RUN ] SimdMathTest.sqrt 28: [ OK ] SimdMathTest.sqrt (1 ms) 28: [ RUN ] SimdMathTest.sqrtUnsafe 28: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 28: [ RUN ] SimdMathTest.inv 28: [ OK ] SimdMathTest.inv (1 ms) 28: [ RUN ] SimdMathTest.maskzInv 28: [ OK ] SimdMathTest.maskzInv (0 ms) 28: [ RUN ] SimdMathTest.cbrt 28: [ OK ] SimdMathTest.cbrt (1 ms) 28: [ RUN ] SimdMathTest.invcbrt 28: [ OK ] SimdMathTest.invcbrt (1 ms) 28: [ RUN ] SimdMathTest.log2 28: [ OK ] SimdMathTest.log2 (0 ms) 28: [ RUN ] SimdMathTest.log 28: [ OK ] SimdMathTest.log (0 ms) 28: [ RUN ] SimdMathTest.exp2 28: [ OK ] SimdMathTest.exp2 (1 ms) 28: [ RUN ] SimdMathTest.exp2Unsafe 28: [ OK ] SimdMathTest.exp2Unsafe (1 ms) 28: [ RUN ] SimdMathTest.exp 28: [ OK ] SimdMathTest.exp (2 ms) 28: [ RUN ] SimdMathTest.expUnsafe 28: [ OK ] SimdMathTest.expUnsafe (0 ms) 28: [ RUN ] SimdMathTest.pow 28: [ OK ] SimdMathTest.pow (0 ms) 28: [ RUN ] SimdMathTest.powUnsafe 28: [ OK ] SimdMathTest.powUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erf 28: [ OK ] SimdMathTest.erf (1 ms) 28: [ RUN ] SimdMathTest.erfc 28: [ OK ] SimdMathTest.erfc (1 ms) 28: [ RUN ] SimdMathTest.sin 28: [ OK ] SimdMathTest.sin (1 ms) 28: [ RUN ] SimdMathTest.cos 28: [ OK ] SimdMathTest.cos (0 ms) 28: [ RUN ] SimdMathTest.tan 28: [ OK ] SimdMathTest.tan (2 ms) 28: [ RUN ] SimdMathTest.asin 28: [ OK ] SimdMathTest.asin (0 ms) 28: [ RUN ] SimdMathTest.acos 28: [ OK ] SimdMathTest.acos (1 ms) 28: [ RUN ] SimdMathTest.atan 28: [ OK ] SimdMathTest.atan (1 ms) 28: [ RUN ] SimdMathTest.atan2 28: [ OK ] SimdMathTest.atan2 (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrection 28: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrection 28: [ OK ] SimdMathTest.pmePotentialCorrection (1 ms) 28: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracy 28: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.invSingleAccuracy 28: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cbrtSingleAccuracy 28: [ OK ] SimdMathTest.cbrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 28: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.log2SingleAccuracy 28: [ OK ] SimdMathTest.log2SingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.logSingleAccuracy 28: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracy 28: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 28: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (1 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracy 28: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (1 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracy 28: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erfSingleAccuracy 28: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.erfcSingleAccuracy 28: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.sinSingleAccuracy 28: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cosSingleAccuracy 28: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.tanSingleAccuracy 28: [ OK ] SimdMathTest.tanSingleAccuracy (2 ms) 28: [ RUN ] SimdMathTest.asinSingleAccuracy 28: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.acosSingleAccuracy 28: [ OK ] SimdMathTest.acosSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.atanSingleAccuracy 28: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.atan2SingleAccuracy 28: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 28: [----------] 56 tests from SimdMathTest (34 ms total) 28: 28: [----------] 1 test from EmptyArrayRefTest 28: [ RUN ] EmptyArrayRefTest.IsEmpty 28: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 28: [----------] 1 test from EmptyArrayRefTest (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/0 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/1 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (1 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/2 (1 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/3 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/0.Assignment 28: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/1.Assignment 28: [ OK ] ArrayRefReadWriteTest/1.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/1 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/0.Basic 28: [ OK ] ArrayRefArithmeticTest/0.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/1.Basic 28: [ OK ] ArrayRefArithmeticTest/1.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/1 (0 ms total) 28: 28: [----------] 23 tests from SimdIntegerTest 28: [ RUN ] SimdIntegerTest.setZero 28: [ OK ] SimdIntegerTest.setZero (0 ms) 28: [ RUN ] SimdIntegerTest.set 28: [ OK ] SimdIntegerTest.set (0 ms) 28: [ RUN ] SimdIntegerTest.add 28: [ OK ] SimdIntegerTest.add (0 ms) 28: [ RUN ] SimdIntegerTest.sub 28: [ OK ] SimdIntegerTest.sub (0 ms) 28: [ RUN ] SimdIntegerTest.mul 28: [ OK ] SimdIntegerTest.mul (0 ms) 28: [ RUN ] SimdIntegerTest.and 28: [ OK ] SimdIntegerTest.and (0 ms) 28: [ RUN ] SimdIntegerTest.andNot 28: [ OK ] SimdIntegerTest.andNot (0 ms) 28: [ RUN ] SimdIntegerTest.or 28: [ OK ] SimdIntegerTest.or (0 ms) 28: [ RUN ] SimdIntegerTest.xor 28: [ OK ] SimdIntegerTest.xor (0 ms) 28: [ RUN ] SimdIntegerTest.extract 28: [ OK ] SimdIntegerTest.extract (0 ms) 28: [ RUN ] SimdIntegerTest.cvtR2I 28: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvttR2I 28: [ OK ] SimdIntegerTest.cvttR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvtI2R 28: [ OK ] SimdIntegerTest.cvtI2R (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectNotMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectNotMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpLt 28: [ OK ] SimdIntegerTest.cmpLt (0 ms) 28: [ RUN ] SimdIntegerTest.testBits 28: [ OK ] SimdIntegerTest.testBits (0 ms) 28: [ RUN ] SimdIntegerTest.andB 28: [ OK ] SimdIntegerTest.andB (0 ms) 28: [ RUN ] SimdIntegerTest.orB 28: [ OK ] SimdIntegerTest.orB (0 ms) 28: [ RUN ] SimdIntegerTest.anyTrue 28: [ OK ] SimdIntegerTest.anyTrue (0 ms) 28: [ RUN ] SimdIntegerTest.blend 28: [ OK ] SimdIntegerTest.blend (0 ms) 28: [ RUN ] SimdIntegerTest.cvtB2IB 28: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 28: [ RUN ] SimdIntegerTest.cvtIB2B 28: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) 28: [----------] 23 tests from SimdIntegerTest (1 ms total) 28: 28: [----------] 41 tests from SimdScalarTest 28: [ RUN ] SimdScalarTest.load 28: [ OK ] SimdScalarTest.load (0 ms) 28: [ RUN ] SimdScalarTest.loadU 28: [ OK ] SimdScalarTest.loadU (0 ms) 28: [ RUN ] SimdScalarTest.store 28: [ OK ] SimdScalarTest.store (0 ms) 28: [ RUN ] SimdScalarTest.storeU 28: [ OK ] SimdScalarTest.storeU (0 ms) 28: [ RUN ] SimdScalarTest.setZero 28: [ OK ] SimdScalarTest.setZero (0 ms) 28: [ RUN ] SimdScalarTest.andNot 28: [ OK ] SimdScalarTest.andNot (0 ms) 28: [ RUN ] SimdScalarTest.fma 28: [ OK ] SimdScalarTest.fma (0 ms) 28: [ RUN ] SimdScalarTest.fms 28: [ OK ] SimdScalarTest.fms (0 ms) 28: [ RUN ] SimdScalarTest.fnma 28: [ OK ] SimdScalarTest.fnma (0 ms) 28: [ RUN ] SimdScalarTest.fnms 28: [ OK ] SimdScalarTest.fnms (0 ms) 28: [ RUN ] SimdScalarTest.maskAdd 28: [ OK ] SimdScalarTest.maskAdd (0 ms) 28: [ RUN ] SimdScalarTest.maskzMul 28: [ OK ] SimdScalarTest.maskzMul (0 ms) 28: [ RUN ] SimdScalarTest.maskzFma 28: [ OK ] SimdScalarTest.maskzFma (0 ms) 28: [ RUN ] SimdScalarTest.abs 28: [ OK ] SimdScalarTest.abs (0 ms) 28: [ RUN ] SimdScalarTest.max 28: [ OK ] SimdScalarTest.max (0 ms) 28: [ RUN ] SimdScalarTest.min 28: [ OK ] SimdScalarTest.min (0 ms) 28: [ RUN ] SimdScalarTest.round 28: [ OK ] SimdScalarTest.round (0 ms) 28: [ RUN ] SimdScalarTest.trunc 28: [ OK ] SimdScalarTest.trunc (0 ms) 28: [ RUN ] SimdScalarTest.reduce 28: [ OK ] SimdScalarTest.reduce (0 ms) 28: [ RUN ] SimdScalarTest.testBits 28: [ OK ] SimdScalarTest.testBits (0 ms) 28: [ RUN ] SimdScalarTest.anyTrue 28: [ OK ] SimdScalarTest.anyTrue (0 ms) 28: [ RUN ] SimdScalarTest.selectByMask 28: [ OK ] SimdScalarTest.selectByMask (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMask 28: [ OK ] SimdScalarTest.selectByNotMask (0 ms) 28: [ RUN ] SimdScalarTest.blend 28: [ OK ] SimdScalarTest.blend (0 ms) 28: [ RUN ] SimdScalarTest.cvtR2I 28: [ OK ] SimdScalarTest.cvtR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvttR2I 28: [ OK ] SimdScalarTest.cvttR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvtI2R 28: [ OK ] SimdScalarTest.cvtI2R (0 ms) 28: [ RUN ] SimdScalarTest.cvtF2D 28: [ OK ] SimdScalarTest.cvtF2D (0 ms) 28: [ RUN ] SimdScalarTest.cvtD2D 28: [ OK ] SimdScalarTest.cvtD2D (0 ms) 28: [ RUN ] SimdScalarTest.loadI 28: [ OK ] SimdScalarTest.loadI (0 ms) 28: [ RUN ] SimdScalarTest.loadUI 28: [ OK ] SimdScalarTest.loadUI (0 ms) 28: [ RUN ] SimdScalarTest.storeI 28: [ OK ] SimdScalarTest.storeI (0 ms) 28: [ RUN ] SimdScalarTest.storeUI 28: [ OK ] SimdScalarTest.storeUI (0 ms) 28: [ RUN ] SimdScalarTest.andNotI 28: [ OK ] SimdScalarTest.andNotI (0 ms) 28: [ RUN ] SimdScalarTest.testBitsI 28: [ OK ] SimdScalarTest.testBitsI (0 ms) 28: [ RUN ] SimdScalarTest.selectByMaskI 28: [ OK ] SimdScalarTest.selectByMaskI (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMaskI 28: [ OK ] SimdScalarTest.selectByNotMaskI (0 ms) 28: [ RUN ] SimdScalarTest.blendI 28: [ OK ] SimdScalarTest.blendI (0 ms) 28: [ RUN ] SimdScalarTest.cvtB2IB 28: [ OK ] SimdScalarTest.cvtB2IB (0 ms) 28: [ RUN ] SimdScalarTest.cvtIB2B 28: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 28: [ RUN ] SimdScalarTest.expandScalarsToTriplets 28: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) 28: [----------] 41 tests from SimdScalarTest (0 ms total) 28: 28: [----------] 8 tests from SimdScalarUtilTest 28: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterStoreU 28: [ OK ] SimdScalarUtilTest.transposeScatterStoreU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterIncrU 28: [ OK ] SimdScalarUtilTest.transposeScatterIncrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterDecrU 28: [ OK ] SimdScalarUtilTest.transposeScatterDecrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.reduceIncr4ReturnSum 28: [ OK ] SimdScalarUtilTest.reduceIncr4ReturnSum (0 ms) 28: [----------] 8 tests from SimdScalarUtilTest (1 ms total) 28: 28: [----------] 37 tests from SimdScalarMathTest 28: [ RUN ] SimdScalarMathTest.copysign 28: [ OK ] SimdScalarMathTest.copysign (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPair 28: [ OK ] SimdScalarMathTest.invsqrtPair (0 ms) 28: [ RUN ] SimdScalarMathTest.inv 28: [ OK ] SimdScalarMathTest.inv (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrt 28: [ OK ] SimdScalarMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdScalarMathTest.log 28: [ OK ] SimdScalarMathTest.log (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2 28: [ OK ] SimdScalarMathTest.exp2 (0 ms) 28: [ RUN ] SimdScalarMathTest.exp 28: [ OK ] SimdScalarMathTest.exp (0 ms) 28: [ RUN ] SimdScalarMathTest.erf 28: [ OK ] SimdScalarMathTest.erf (0 ms) 28: [ RUN ] SimdScalarMathTest.erfc 28: [ OK ] SimdScalarMathTest.erfc (0 ms) 28: [ RUN ] SimdScalarMathTest.sincos 28: [ OK ] SimdScalarMathTest.sincos (0 ms) 28: [ RUN ] SimdScalarMathTest.sin 28: [ OK ] SimdScalarMathTest.sin (0 ms) 28: [ RUN ] SimdScalarMathTest.cos 28: [ OK ] SimdScalarMathTest.cos (0 ms) 28: [ RUN ] SimdScalarMathTest.tan 28: [ OK ] SimdScalarMathTest.tan (0 ms) 28: [ RUN ] SimdScalarMathTest.asin 28: [ OK ] SimdScalarMathTest.asin (0 ms) 28: [ RUN ] SimdScalarMathTest.acos 28: [ OK ] SimdScalarMathTest.acos (0 ms) 28: [ RUN ] SimdScalarMathTest.atan 28: [ OK ] SimdScalarMathTest.atan (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2 28: [ OK ] SimdScalarMathTest.atan2 (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrection 28: [ OK ] SimdScalarMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrection 28: [ OK ] SimdScalarMathTest.pmePotentialCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdScalarMathTest.invsqrtPairSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.invSingleAccuracy 28: [ OK ] SimdScalarMathTest.invSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy 28: [ OK ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.logSingleAccuracy 28: [ OK ] SimdScalarMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2SingleAccuracy 28: [ OK ] SimdScalarMathTest.exp2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.expSingleAccuracy 28: [ OK ] SimdScalarMathTest.expSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfcSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfcSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sincosSingleAccuracy 28: [ OK ] SimdScalarMathTest.sincosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sinSingleAccuracy 28: [ OK ] SimdScalarMathTest.sinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.cosSingleAccuracy 28: [ OK ] SimdScalarMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.tanSingleAccuracy 28: [ OK ] SimdScalarMathTest.tanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.asinSingleAccuracy 28: [ OK ] SimdScalarMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.acosSingleAccuracy 28: [ OK ] SimdScalarMathTest.acosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atanSingleAccuracy 28: [ OK ] SimdScalarMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2SingleAccuracy 28: [ OK ] SimdScalarMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 28: [----------] 37 tests from SimdScalarMathTest (0 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 247 tests from 19 test cases ran. (39 ms total) 28: [ PASSED ] 247 tests. 28/52 Test #28: SimdUnitTests ....................... Passed 0.05 sec test 29 Start 29: CompatibilityHelpersTests 29: Test command: /<>/build/basic-dp/bin/compat-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/CompatibilityHelpersTests.xml" 29: Test timeout computed to be: 30 29: [==========] Running 170 tests from 12 test cases. 29: [----------] Global test environment set-up. 29: [----------] 45 tests from OptionalTest 29: [ RUN ] OptionalTest.UnionCanContainNonPodTypes 29: [ OK ] OptionalTest.UnionCanContainNonPodTypes (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructEmpty 29: [ OK ] OptionalTest.CanDefaultConstructEmpty (0 ms) 29: [ RUN ] OptionalTest.CanConstructFromNullopt 29: [ OK ] OptionalTest.CanConstructFromNullopt (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType 29: [ OK ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteral 29: [ OK ] OptionalTest.CanCopyConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteralConverting 29: [ OK ] OptionalTest.CanCopyConstructFromLiteralConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValue 29: [ OK ] OptionalTest.CanCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValueConverting 29: [ OK ] OptionalTest.CanCopyConstructFromValueConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValue 29: [ OK ] OptionalTest.CanMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceConstructFromLiteral 29: [ OK ] OptionalTest.CanInPlaceConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanAssignNulloptToDisengage 29: [ OK ] OptionalTest.CanAssignNulloptToDisengage (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromLiteral 29: [ OK ] OptionalTest.CanCopyAssignFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromValue 29: [ OK ] OptionalTest.CanCopyAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignFromValue 29: [ OK ] OptionalTest.CanMoveAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanResetContent 29: [ OK ] OptionalTest.CanResetContent (0 ms) 29: [ RUN ] OptionalTest.ProvidesRelationalOperators 29: [ OK ] OptionalTest.ProvidesRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.ProvidesMixedTypeRelationalOperators 29: [ OK ] OptionalTest.ProvidesMixedTypeRelationalOperators (1 ms) 29: [ RUN ] OptionalTest.CanProduceHash 29: [ OK ] OptionalTest.CanProduceHash (0 ms) 29: [ RUN ] OptionalTest.ShowAlignmentDependingOnBaseType 29: alignment_of: 1 29: alignment_of: 2 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 16 29: alignment_of: 1 29: [ OK ] OptionalTest.ShowAlignmentDependingOnBaseType (0 ms) 29: [ RUN ] OptionalTest.ShowSizeDependingOnBaseType 29: sizeof( nonstd::optional_lite::detail::storage_t ): 1 29: sizeof( optional ): 2 (1) 29: sizeof( optional ): 4 (2) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 32 (16) 29: sizeof( optional ): 2 (1) 29: [ OK ] OptionalTest.ShowSizeDependingOnBaseType (0 ms) 29: [----------] 45 tests from OptionalTest (1 ms total) 29: 29: [----------] 7 tests from MakeOptionalTest 29: [ RUN ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] MakeOptionalTest.CanCopyConstruct 29: [ OK ] MakeOptionalTest.CanCopyConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanMoveConstruct 29: [ OK ] MakeOptionalTest.CanMoveConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments (0 ms) 29: [----------] 7 tests from MakeOptionalTest (0 ms total) 29: 29: [----------] 4 tests from OptionalMemberSwapTest 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged (0 ms) 29: [----------] 4 tests from OptionalMemberSwapTest (0 ms total) 29: 29: [----------] 4 tests from OptionalImplicitValueTest 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueNonConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst (0 ms) 29: [----------] 4 tests from OptionalImplicitValueTest (0 ms total) 29: 29: [----------] 20 tests from OptionalIntValueTest 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool 29: [ OK ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged (0 ms) 29: [----------] 20 tests from OptionalIntValueTest (0 ms total) 29: 29: [----------] 1 test from NotNullConstruction 29: [ RUN ] NotNullConstruction.Works 29: [ OK ] NotNullConstruction.Works (0 ms) 29: [----------] 1 test from NotNullConstruction (0 ms total) 29: 29: [----------] 1 test from NotNullCasting 29: [ RUN ] NotNullCasting.Works 29: [ OK ] NotNullCasting.Works (0 ms) 29: [----------] 1 test from NotNullCasting (0 ms total) 29: 29: [----------] 1 test from NotNullAssignment 29: [ RUN ] NotNullAssignment.Works 29: [ OK ] NotNullAssignment.Works (0 ms) 29: [----------] 1 test from NotNullAssignment (0 ms total) 29: 29: [----------] 1 test from MakeNotNull 29: [ RUN ] MakeNotNull.Works 29: [ OK ] MakeNotNull.Works (0 ms) 29: [----------] 1 test from MakeNotNull (0 ms total) 29: 29: [----------] 1 test from NotNull 29: [ RUN ] NotNull.WorksInContainers 29: [ OK ] NotNull.WorksInContainers (0 ms) 29: [----------] 1 test from NotNull (0 ms total) 29: 29: [----------] 80 tests from StringViewTest 29: [ RUN ] StringViewTest.CanDefaultConstructEmptyView 29: [ OK ] StringViewTest.CanDefaultConstructEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromPointerAndSize 29: [ OK ] StringViewTest.CanConstructFromPointerAndSize (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromCString 29: [ OK ] StringViewTest.CanConstructFromCString (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.AllowForwardIteration 29: [ OK ] StringViewTest.AllowForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstForwardIteration 29: [ OK ] StringViewTest.AllowConstForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowReverseIteration 29: [ OK ] StringViewTest.AllowReverseIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstReverseIteration 29: [ OK ] StringViewTest.AllowConstReverseIteration (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaSize 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaSize (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaLength 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaLength (0 ms) 29: [ RUN ] StringViewTest.CanObtainMaxSizeViaMaxSize 29: [ OK ] StringViewTest.CanObtainMaxSizeViaMaxSize (0 ms) 29: [ RUN ] StringViewTest.CanCheckForEmptyStringWithEmpty 29: [ OK ] StringViewTest.CanCheckForEmptyStringWithEmpty (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaArrayIndex 29: [ OK ] StringViewTest.CanAccessElementViaArrayIndex (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaAt 29: [ OK ] StringViewTest.CanAccessElementViaAt (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsAccess 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsAccess (0 ms) 29: [ RUN ] StringViewTest.CanAccessAllElementsViaData 29: [ OK ] StringViewTest.CanAccessAllElementsViaData (0 ms) 29: [ RUN ] StringViewTest.DataFromEmptyStringIsNullptr 29: [ OK ] StringViewTest.DataFromEmptyStringIsNullptr (0 ms) 29: [ RUN ] StringViewTest.CanRemovePrefix 29: [ OK ] StringViewTest.CanRemovePrefix (0 ms) 29: [ RUN ] StringViewTest.CanRemoveSuffix 29: [ OK ] StringViewTest.CanRemoveSuffix (0 ms) 29: [ RUN ] StringViewTest.CanSwapWithOtherView 29: [ OK ] StringViewTest.CanSwapWithOtherView (0 ms) 29: [ RUN ] StringViewTest.CanCopySubstringWithCopy 29: [ OK ] StringViewTest.CanCopySubstringWithCopy (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsCopy 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsCopy (0 ms) 29: [ RUN ] StringViewTest.CanObtainSubstringWithSubstr 29: [ OK ] StringViewTest.CanObtainSubstringWithSubstr (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsSubstr 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsSubstr (0 ms) 29: [ RUN ] StringViewTest.CanLexicallyCompareViewWithCompare 29: [ OK ] StringViewTest.CanLexicallyCompareViewWithCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareEmptyViewsWIthCompare 29: [ OK ] StringViewTest.CanCompareEmptyViewsWIthCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixViewViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixViewViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCStringViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCStringViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixViewViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixViewViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCStringViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCStringViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharacter 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNotFoundCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNotFoundCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSV 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SV 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCompareToViews 29: [ OK ] StringViewTest.CanCompareToViews (0 ms) 29: [ RUN ] StringViewTest.CanCompareViewToImplicitlyConvertedView 29: [ OK ] StringViewTest.CanCompareViewToImplicitlyConvertedView (0 ms) 29: [ RUN ] StringViewTest.EmptyViewsCompareAsEqual 29: [ OK ] StringViewTest.EmptyViewsCompareAsEqual (0 ms) 29: [ RUN ] StringViewTest.CanPrintViewToPutputStream 29: [ OK ] StringViewTest.CanPrintViewToPutputStream (0 ms) 29: [ RUN ] StringViewTest.HashOfViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfWStringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfWStringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString (0 ms) 29: [----------] 80 tests from StringViewTest (0 ms total) 29: 29: [----------] 5 tests from StringViewExtensionTest 29: [ RUN ] StringViewExtensionTest.CanConstructViewFromString 29: [ OK ] StringViewExtensionTest.CanConstructViewFromString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToString 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView (0 ms) 29: [----------] 5 tests from StringViewExtensionTest (0 ms total) 29: 29: [----------] Global test environment tear-down 29: [==========] 170 tests from 12 test cases ran. (1 ms total) 29: [ PASSED ] 170 tests. 29/52 Test #29: CompatibilityHelpersTests ........... Passed 0.01 sec test 30 Start 30: GmxAnaTest 30: Test command: /<>/build/basic-dp/bin/gmxana-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/GmxAnaTest.xml" 30: Test timeout computed to be: 600 30: [==========] Running 27 tests from 5 test cases. 30: [----------] Global test environment set-up. 30: [----------] 5 tests from Entropy 30: [ RUN ] Entropy.Schlitter_300_NoLinear 30: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) 30: [ RUN ] Entropy.Schlitter_300_Linear 30: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 30: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear 30: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (1 ms) 30: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear 30: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 30: [ RUN ] Entropy.QuasiHarmonic_200_Linear 30: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) 30: [----------] 5 tests from Entropy (1 ms total) 30: 30: [----------] 10 tests from MindistTest 30: [ RUN ] MindistTest.mindistWorksWithSingleAtoms 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: [ OK ] MindistTest.mindistWorksWithSingleAtoms (0 ms) 30: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 2: 'atom3' 30: Selected 3: 'atoms12' 30: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (1 ms) 30: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) 30: [ RUN ] MindistTest.mindistPicksUpContacts 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: [ OK ] MindistTest.mindistPicksUpContacts (1 ms) 30: [ RUN ] MindistTest.ngWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: Selected 2: 'atom3' 30: [ OK ] MindistTest.ngWorks (0 ms) 30: [ RUN ] MindistTest.groupWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 3: 'atoms12' 30: Selected 2: 'atom3' 30: [ OK ] MindistTest.groupWorks (0 ms) 30: [ RUN ] MindistTest.maxDistWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 2: 'atom3' 30: Selected 3: 'atoms12' 30: [ OK ] MindistTest.maxDistWorks (1 ms) 30: [ RUN ] MindistTest.noPbcWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 0: 'atom1' 30: Selected 1: 'atom2' 30: [ OK ] MindistTest.noPbcWorks (0 ms) 30: [ RUN ] MindistTest.resPerTimeWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 3: 'atoms12' 30: Selected 2: 'atom3' 30: [ OK ] MindistTest.resPerTimeWorks (1 ms) 30: [ RUN ] MindistTest.matrixWorks 30: Group 0 ( atom1) has 1 elements 30: Group 1 ( atom2) has 1 elements 30: Group 2 ( atom3) has 1 elements 30: Group 3 ( atoms12) has 2 elements 30: Group 4 ( atoms23) has 2 elements 30: Group 5 ( atoms123) has 3 elements 30: Select a group: Reading frames from gro file 'mindist_beads', 3 atoms. 30: Reading frame 0 time 0.000 Last frame 0 time 0.000 30: Selected 5: 'atoms123' 30: Special case: making distance matrix between all atoms in group atoms123 30: [ OK ] MindistTest.matrixWorks (0 ms) 30: [----------] 10 tests from MindistTest (4 ms total) 30: 30: [----------] 3 tests from MsdTest 30: [ RUN ] MsdTest.threeDimensionalDiffusion 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( particles) has 3 elements 30: There is one group in the index 30: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 30: 30: Used 1 restart points spaced 200 ps over 9 ps 30: 30: Fitting from 1 to 8 ps 30: 30: D[ particles] 4.0000 (+/- 0.0000) 1e-5 cm^2/s 30: [ OK ] MsdTest.threeDimensionalDiffusion (1 ms) 30: [ RUN ] MsdTest.twoDimensionalDiffusion 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( particles) has 3 elements 30: There is one group in the index 30: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 30: 30: Used 1 restart points spaced 200 ps over 9 ps 30: 30: Fitting from 1 to 8 ps 30: 30: D[ particles] 6.0000 (+/- 0.0000) 1e-5 cm^2/s 30: [ OK ] MsdTest.twoDimensionalDiffusion (0 ms) 30: [ RUN ] MsdTest.oneDimensionalDiffusion 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( particles) has 3 elements 30: There is one group in the index 30: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 30: 30: Used 1 restart points spaced 200 ps over 9 ps 30: 30: Fitting from 1 to 8 ps 30: 30: D[ particles] 8.0000 (+/- 0.0000) 1e-5 cm^2/s 30: [ OK ] MsdTest.oneDimensionalDiffusion (0 ms) 30: [----------] 3 tests from MsdTest (1 ms total) 30: 30: [----------] 3 tests from MsdMolTest 30: [ RUN ] MsdMolTest.diffMolMassWeighted 30: 30: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.mdp]: 30: For a correct single-point energy evaluation with nsteps = 0, use 30: continuation = yes to avoid constraining the input coordinates. 30: 30: Setting the LD random seed to -240919032 30: Generated 330891 of the 330891 non-bonded parameter combinations 30: Generating 1-4 interactions: fudge = 0.5 30: Generated 330891 of the 330891 1-4 parameter combinations 30: Excluding 2 bonded neighbours molecule type 'SOL' 30: Number of degrees of freedom in T-Coupling group rest is 27.00 30: 30: NOTE 2 [file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.mdp]: 30: NVE simulation with an initial temperature of zero: will use a Verlet 30: buffer of 10%. Check your energy drift! 30: 30: 30: NOTE 3 [file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.mdp]: 30: You are using a plain Coulomb cut-off, which might produce artifacts. 30: You might want to consider using PME electrostatics. 30: 30: 30: 30: There were 3 notes 30: Calculating diffusion coefficients for molecules. 30: Reading file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 30: Reading file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolMassWeighted.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( water) has 15 elements 30: There is one group in the index 30: Split group of 15 atoms into 5 molecules 30: Reading frames from pdb file Reading frame 0 time 0.000 'water t= 0.00400 step= 20', 15 atoms 30: Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Reading frame 5 time 0.020 Reading frame 6 time 0.024 Reading frame 7 time 0.028 Reading frame 8 time 0.032 Reading frame 9 time 0.036 Reading frame 10 time 0.040 Reading frame 11 time 0.044 Reading frame 12 time 0.048 Reading frame 13 time 0.052 Reading frame 14 time 0.056 Reading frame 15 time 0.060 Reading frame 16 time 0.064 Reading frame 17 time 0.068 Reading frame 18 time 0.072 Reading frame 19 time 0.076 Reading frame 20 time 0.080 30: 30: Used 1 restart points spaced 200 ps over 0.1 ps 30: 30: This run will generate roughly 0 Mb of data 30: = 6.4731 Std. Dev. = 8.0969 Error = 3.6210 30: Fitting from 0.008 to 0.088 ps 30: 30: D[ water] 6.5741 (+/- 0.7753) 1e-5 cm^2/s 30: [ OK ] MsdMolTest.diffMolMassWeighted (404 ms) 30: [ RUN ] MsdMolTest.diffMolNonMassWeighted 30: 30: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.mdp]: 30: For a correct single-point energy evaluation with nsteps = 0, use 30: continuation = yes to avoid constraining the input coordinates. 30: 30: Setting the LD random seed to 306131553 30: Generated 330891 of the 330891 non-bonded parameter combinations 30: Generating 1-4 interactions: fudge = 0.5 30: Generated 330891 of the 330891 1-4 parameter combinations 30: Excluding 2 bonded neighbours molecule type 'SOL' 30: Number of degrees of freedom in T-Coupling group rest is 27.00 30: 30: NOTE 2 [file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.mdp]: 30: NVE simulation with an initial temperature of zero: will use a Verlet 30: buffer of 10%. Check your energy drift! 30: 30: 30: NOTE 3 [file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.mdp]: 30: You are using a plain Coulomb cut-off, which might produce artifacts. 30: You might want to consider using PME electrostatics. 30: 30: 30: 30: There were 3 notes 30: Calculating diffusion coefficients for molecules. 30: Reading file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 30: Reading file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolNonMassWeighted.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( water) has 15 elements 30: There is one group in the index 30: Split group of 15 atoms into 5 molecules 30: Reading frames from pdb file Reading frame 0 time 0.000 'water t= 0.00400 step= 20', 15 atoms 30: Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Reading frame 5 time 0.020 Reading frame 6 time 0.024 Reading frame 7 time 0.028 Reading frame 8 time 0.032 Reading frame 9 time 0.036 Reading frame 10 time 0.040 Reading frame 11 time 0.044 Reading frame 12 time 0.048 Reading frame 13 time 0.052 Reading frame 14 time 0.056 Reading frame 15 time 0.060 Reading frame 16 time 0.064 Reading frame 17 time 0.068 Reading frame 18 time 0.072 Reading frame 19 time 0.076 Reading frame 20 time 0.080 30: 30: Used 1 restart points spaced 200 ps over 0.1 ps 30: 30: This run will generate roughly 0 Mb of data 30: = 6.4731 Std. Dev. = 8.0969 Error = 3.6210 30: Fitting from 0.008 to 0.088 ps 30: 30: D[ water] 6.5741 (+/- 0.7753) 1e-5 cm^2/s 30: [ OK ] MsdMolTest.diffMolNonMassWeighted (352 ms) 30: [ RUN ] MsdMolTest.diffMolSelected 30: 30: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.mdp]: 30: For a correct single-point energy evaluation with nsteps = 0, use 30: continuation = yes to avoid constraining the input coordinates. 30: 30: Setting the LD random seed to -215650751 30: Generated 330891 of the 330891 non-bonded parameter combinations 30: Generating 1-4 interactions: fudge = 0.5 30: Generated 330891 of the 330891 1-4 parameter combinations 30: Excluding 2 bonded neighbours molecule type 'SOL' 30: Number of degrees of freedom in T-Coupling group rest is 27.00 30: 30: NOTE 2 [file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.mdp]: 30: NVE simulation with an initial temperature of zero: will use a Verlet 30: buffer of 10%. Check your energy drift! 30: 30: 30: NOTE 3 [file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.mdp]: 30: You are using a plain Coulomb cut-off, which might produce artifacts. 30: You might want to consider using PME electrostatics. 30: 30: 30: 30: There were 3 notes 30: Calculating diffusion coefficients for molecules. 30: Reading file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 30: Reading file /<>/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary/MsdMolTest_diffMolSelected.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 30: 30: Select a group to calculate mean squared displacement for: 30: Group 0 ( mol) has 9 elements 30: There is one group in the index 30: Split group of 9 atoms into 3 molecules 30: Reading frames from pdb file Reading frame 0 time 0.000 'water t= 0.00400 step= 20', 15 atoms 30: Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Reading frame 5 time 0.020 Reading frame 6 time 0.024 Reading frame 7 time 0.028 Reading frame 8 time 0.032 Reading frame 9 time 0.036 Reading frame 10 time 0.040 Reading frame 11 time 0.044 Reading frame 12 time 0.048 Reading frame 13 time 0.052 Reading frame 14 time 0.056 Reading frame 15 time 0.060 Reading frame 16 time 0.064 Reading frame 17 time 0.068 Reading frame 18 time 0.072 Reading frame 19 time 0.076 Reading frame 20 time 0.080 30: 30: Used 1 restart points spaced 200 ps over 0.1 ps 30: 30: This run will generate roughly 0 Mb of data 30: = 7.3593 Std. Dev. = 9.7910 Error = 5.6529 30: Fitting from 0.008 to 0.088 ps 30: 30: D[ mol] 7.8614 (+/- 1.5619) 1e-5 cm^2/s 30: [ OK ] MsdMolTest.diffMolSelected (350 ms) 30: [----------] 3 tests from MsdMolTest (1106 ms total) 30: 30: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: trr version: GMX_trn_file (single precision) 30: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frames from gro file '', 6 atoms. 30: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 't= 0.00000', 6 atoms 30: Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) 30: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 30: Group 0 ( System) has 6 elements 30: Group 1 ( Water) has 6 elements 30: Group 2 ( SOL) has 6 elements 30: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 30: Selected 0: 'System' 30: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 30: [----------] 6 tests from NoFatalErrorWhenWritingFrom/GmxTraj (4 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 27 tests from 5 test cases ran. (1116 ms total) 30: [ PASSED ] 27 tests. 30/52 Test #30: GmxAnaTest .......................... Passed 1.13 sec test 31 Start 31: GmxPreprocessTests 31: Test command: /<>/build/basic-dp/bin/gmxpreprocess-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/GmxPreprocessTests.xml" 31: Test timeout computed to be: 30 31: [==========] Running 50 tests from 8 test cases. 31: [----------] Global test environment set-up. 31: [----------] 4 tests from GenconfTest 31: [ RUN ] GenconfTest.nbox_Works 31: [ OK ] GenconfTest.nbox_Works (1 ms) 31: [ RUN ] GenconfTest.nbox_norenumber_Works 31: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 31: [ RUN ] GenconfTest.nbox_dist_Works 31: [ OK ] GenconfTest.nbox_dist_Works (1 ms) 31: [ RUN ] GenconfTest.nbox_rot_Works 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: center of geometry: 1.733667, 1.477000, 0.905167 31: [ OK ] GenconfTest.nbox_rot_Works (0 ms) 31: [----------] 4 tests from GenconfTest (2 ms total) 31: 31: [----------] 2 tests from GenionTest 31: [ RUN ] GenionTest.HighConcentrationIonPlacement 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 31: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 31: buffer. The cluster pair list does have a buffering effect, but choosing 31: a larger rlist might be necessary for good energy conservation. 31: 31: 31: NOTE 2 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: Setting the LD random seed to 77404563 31: Generated 331705 of the 331705 non-bonded parameter combinations 31: Generating 1-4 interactions: fudge = 0.5 31: Generated 331705 of the 331705 1-4 parameter combinations 31: Excluding 2 bonded neighbours molecule type 'SOL' 31: Excluding 3 bonded neighbours molecule type 'methane' 31: Number of degrees of freedom in T-Coupling group rest is 1308.00 31: 31: NOTE 3 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_input.mdp]: 31: You are using a plain Coulomb cut-off, which might produce artifacts. 31: You might want to consider using PME electrostatics. 31: 31: 31: 31: There were 3 notes 31: Reading file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 31: Reading file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_HighConcentrationIonPlacement_spc216_with_methane.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 31: Group 0 ( System) has 653 elements 31: Group 1 ( Water) has 648 elements 31: Group 2 ( SOL) has 648 elements 31: Group 3 ( non-Water) has 5 elements 31: Group 4 ( Other) has 5 elements 31: Group 5 ( METH) has 5 elements 31: Select a group: Number of (3-atomic) solvent molecules: 216 31: Using random seed 1997. 31: Replacing solvent molecule 56 (atom 168) with NA 31: Replacing solvent molecule 120 (atom 360) with NA 31: Replacing solvent molecule 182 (atom 546) with NA 31: Replacing solvent molecule 71 (atom 213) with NA 31: Replacing solvent molecule 189 (atom 567) with CL 31: Replacing solvent molecule 54 (atom 162) with CL 31: Replacing solvent molecule 155 (atom 465) with CL 31: Replacing solvent molecule 99 (atom 297) with CL 31: 31: Analysing residue names: 31: There are: 216 Water residues 31: There are: 1 Other residues 31: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 31: This run will generate roughly 0 Mb of data 31: Will try to add 4 NA ions and 4 CL ions. 31: Select a continuous group of solvent molecules 31: Selected 1: 'Water' 31: [ OK ] GenionTest.HighConcentrationIonPlacement (380 ms) 31: [ RUN ] GenionTest.NoIonPlacement 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 31: rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet 31: buffer. The cluster pair list does have a buffering effect, but choosing 31: a larger rlist might be necessary for good energy conservation. 31: 31: 31: NOTE 2 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: Setting the LD random seed to -383889244 31: Generated 331705 of the 331705 non-bonded parameter combinations 31: Generating 1-4 interactions: fudge = 0.5 31: Generated 331705 of the 331705 1-4 parameter combinations 31: Excluding 2 bonded neighbours molecule type 'SOL' 31: Excluding 3 bonded neighbours molecule type 'methane' 31: Number of degrees of freedom in T-Coupling group rest is 1308.00 31: 31: NOTE 3 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: 31: You are using a plain Coulomb cut-off, which might produce artifacts. 31: You might want to consider using PME electrostatics. 31: 31: 31: 31: There were 3 notes 31: Reading file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 31: Reading file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 31: No ions to add, will just copy input configuration. 31: Analysing residue names: 31: There are: 216 Water residues 31: There are: 1 Other residues 31: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 31: This run will generate roughly 0 Mb of data 31: [ OK ] GenionTest.NoIonPlacement (350 ms) 31: [----------] 2 tests from GenionTest (730 ms total) 31: 31: [----------] 9 tests from PreprocessingAtomTypesTest 31: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate 31: [ OK ] PreprocessingAtomTypesTest.EmptyOnCreate (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid 31: [ OK ] PreprocessingAtomTypesTest.IndexOutOfRangeInvalid (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.AddTypeWorks 31: [ OK ] PreprocessingAtomTypesTest.AddTypeWorks (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.AddMultipleTypesWorks 31: [ OK ] PreprocessingAtomTypesTest.AddMultipleTypesWorks (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry 31: [ OK ] PreprocessingAtomTypesTest.CannotAddDuplicateEntry (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFound 31: [ OK ] PreprocessingAtomTypesTest.CorrectNameFound (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.WrongNameNotFound 31: [ OK ] PreprocessingAtomTypesTest.WrongNameNotFound (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber 31: [ OK ] PreprocessingAtomTypesTest.CorrectNameFromTypeNumber (0 ms) 31: [ RUN ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber 31: [ OK ] PreprocessingAtomTypesTest.NoNameFromIncorrectTypeNumber (0 ms) 31: [----------] 9 tests from PreprocessingAtomTypesTest (0 ms total) 31: 31: [----------] 10 tests from PreprocessingBondAtomTypeTest 31: [ RUN ] PreprocessingBondAtomTypeTest.EmptyOnCreate 31: [ OK ] PreprocessingBondAtomTypeTest.EmptyOnCreate (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid 31: [ OK ] PreprocessingBondAtomTypeTest.IndexOutOfRangeInvalid (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.AddTypeWorks 31: [ OK ] PreprocessingBondAtomTypeTest.AddTypeWorks (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks 31: [ OK ] PreprocessingBondAtomTypeTest.AddMultipleTypesWorks (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry 31: [ OK ] PreprocessingBondAtomTypeTest.CannotAddDuplicateEntry (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType 31: [ OK ] PreprocessingBondAtomTypeTest.ReturnsCorrectIndexOnDuplicateType (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFound 31: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFound (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.WrongNameNotFound 31: [ OK ] PreprocessingBondAtomTypeTest.WrongNameNotFound (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber 31: [ OK ] PreprocessingBondAtomTypeTest.CorrectNameFromTypeNumber (0 ms) 31: [ RUN ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber 31: [ OK ] PreprocessingBondAtomTypeTest.NoNameFromIncorrectTypeNumber (0 ms) 31: [----------] 10 tests from PreprocessingBondAtomTypeTest (0 ms total) 31: 31: [----------] 5 tests from InsertMoleculesTest 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration 31: Reading solute configuration 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Try 1 success (now 8 atoms)! 31: 31: Added 1 molecules (out of 1 requested) 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 31: 31: Output configuration contains 8 atoms in 4 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Try 1 success (now 2 atoms)! 31: Try 2 success (now 4 atoms)! 31: Try 3 success (now 6 atoms)! 31: Try 4 success (now 8 atoms)! 31: Try 5 success (now 10 atoms)! 31: 31: Added 5 molecules (out of 5 requested) 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 31: 31: Output configuration contains 10 atoms in 10 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (1 ms) 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 31: Reading solute configuration 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Try 1 success (now 8 atoms)! 31: Try 2 success (now 10 atoms)! 31: 31: Added 2 molecules (out of 2 requested) 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 31: 31: Output configuration contains 10 atoms in 4 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 31: Reading solute configuration 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Try 1 success (now 650 atoms)! 31: Try 2 success (now 652 atoms)! 31: Try 3 success (now 654 atoms)! 31: Try 4 success (now 656 atoms)! 31: 31: Added 4 molecules (out of 4 requested) 31: Replaced 8 residues (24 atoms) 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 31: 31: Output configuration contains 632 atoms in 212 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (5 ms) 31: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Using random seed 1997 31: Read 4 positions from file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_5.dat 31: 31: Try 1 success (now 2 atoms)! 31: Try 2 success (now 4 atoms)! 31: Try 3 Try 4 Try 5 Try 6 Try 7 Try 8 Try 9 Try 10 Try 11 Try 12 skipped position (0.990, 2.010, 3.000) 31: Try 13 success (now 6 atoms)! 31: 31: Added 3 molecules (out of 4 requested) 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 31: 31: Output configuration contains 6 atoms in 3 residues 31: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) 31: [----------] 5 tests from InsertMoleculesTest (10 ms total) 31: 31: [----------] 14 tests from GetIrTest 31: [ RUN ] GetIrTest.HandlesDifferentKindsOfMdpLines 31: Ignoring obsolete mdp entry 'title' 31: Replacing old mdp entry 'xtc_grps' by 'compressed-x-grps' 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_HandlesDifferentKindsOfMdpLines_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 31: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 31: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (5 ms) 31: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) 31: [ RUN ] GetIrTest.RejectsValueWithoutKey 31: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) 31: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue 31: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) 31: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (2 ms) 31: [ RUN ] GetIrTest.AcceptsEmptyLines 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 31: [ RUN ] GetIrTest.AcceptsElectricField 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 31: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 31: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 31: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 31: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (3 ms) 31: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 31: [ RUN ] GetIrTest.RejectsImplicitSolventYes 31: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) 31: [ RUN ] GetIrTest.AcceptsMimic 31: 31: NOTE 1 [file /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 31: For a correct single-point energy evaluation with nsteps = 0, use 31: continuation = yes to avoid constraining the input coordinates. 31: 31: [ OK ] GetIrTest.AcceptsMimic (2 ms) 31: [----------] 14 tests from GetIrTest (36 ms total) 31: 31: [----------] 5 tests from SolvateTest 31: [ RUN ] SolvateTest.cs_box_Works 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 1x1x1 boxes 31: Solvent box contains 270 atoms in 90 residues 31: Removed 129 solvent atoms due to solvent-solvent overlap 31: Sorting configuration 31: Found 1 molecule type: 31: SOL ( 3 atoms): 47 residues 31: Generated solvent containing 141 atoms in 47 residues 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_box_Works_out.gro 31: 31: Output configuration contains 141 atoms in 47 residues 31: Volume : 1.331 (nm^3) 31: Density : 1056.36 (g/l) 31: Number of solvent molecules: 47 31: 31: [ OK ] SolvateTest.cs_box_Works (6 ms) 31: [ RUN ] SolvateTest.cs_cp_Works 31: Reading solute configuration 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 2x2x2 boxes 31: Solvent box contains 3660 atoms in 1220 residues 31: Removed 987 solvent atoms due to solvent-solvent overlap 31: Removed 15 solvent atoms due to solute-solvent overlap 31: Sorting configuration 31: Found 1 molecule type: 31: SOL ( 3 atoms): 886 residues 31: Generated solvent containing 2658 atoms in 886 residues 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_Works_out.gro 31: 31: Output configuration contains 2664 atoms in 888 residues 31: Volume : 27.2709 (nm^3) 31: Density : 974.777 (g/l) 31: Number of solvent molecules: 886 31: 31: [ OK ] SolvateTest.cs_cp_Works (31 ms) 31: [ RUN ] SolvateTest.cs_cp_p_Works 31: Reading solute configuration 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 2x2x2 boxes 31: Solvent box contains 3660 atoms in 1220 residues 31: Removed 987 solvent atoms due to solvent-solvent overlap 31: Removed 15 solvent atoms due to solute-solvent overlap 31: Sorting configuration 31: Found 1 molecule type: 31: SOL ( 3 atoms): 886 residues 31: Generated solvent containing 2658 atoms in 886 residues 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_out.gro 31: 31: Output configuration contains 2664 atoms in 888 residues 31: Volume : 27.2709 (nm^3) 31: Density : 974.777 (g/l) 31: Number of solvent molecules: 886 31: 31: Processing topology 31: Adding line for 886 solvent molecules with resname (SOL) to topology file (/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) 31: [ OK ] SolvateTest.cs_cp_p_Works (32 ms) 31: [ RUN ] SolvateTest.shell_Works 31: Reading solute configuration 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 2x2x2 boxes 31: Solvent box contains 3660 atoms in 1220 residues 31: Removed 987 solvent atoms due to solvent-solvent overlap 31: Removed 1902 solvent atoms more than 1.000000 nm from solute. 31: Removed 15 solvent atoms due to solute-solvent overlap 31: Sorting configuration 31: Found 1 molecule type: 31: SOL ( 3 atoms): 252 residues 31: Generated solvent containing 756 atoms in 252 residues 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_shell_Works_out.gro 31: 31: Output configuration contains 762 atoms in 254 residues 31: Volume : 27.2709 (nm^3) 31: Density : 279.3 (g/l) 31: Number of solvent molecules: 252 31: 31: [ OK ] SolvateTest.shell_Works (15 ms) 31: [ RUN ] SolvateTest.update_Topology_Works 31: Reading solute configuration 31: Reading solvent configuration 31: 31: Initialising inter-atomic distances... 31: 31: WARNING: Masses and atomic (Van der Waals) radii will be guessed 31: based on residue and atom names, since they could not be 31: definitively assigned from the information in your input 31: files. These guessed numbers might deviate from the mass 31: and radius of the atom type. Please check the output 31: files if necessary. 31: 31: NOTE: From version 5.0 gmxpreprocess-test uses the Van der Waals radii 31: from the source below. This means the results may be different 31: compared to previous GROMACS versions. 31: 31: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 31: A. Bondi 31: van der Waals Volumes and Radii 31: J. Phys. Chem. 68 (1964) pp. 441-451 31: -------- -------- --- Thank You --- -------- -------- 31: 31: Generating solvent configuration 31: Will generate new solvent configuration of 3x3x3 boxes 31: Solvent box contains 14952 atoms in 4984 residues 31: Removed 2787 solvent atoms due to solvent-solvent overlap 31: Removed 30 solvent atoms due to solute-solvent overlap 31: Sorting configuration 31: Found 2 different molecule types: 31: HOH ( 3 atoms): 1876 residues 31: SOL ( 3 atoms): 2169 residues 31: Generated solvent containing 0 atoms in 0 residues 31: Writing generated configuration to /<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_out.gro 31: 31: Output configuration contains 12141 atoms in 4047 residues 31: Volume : 125 (nm^3) 31: Density : 968.963 (g/l) 31: Number of solvent molecules: 4045 31: 31: Processing topology 31: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 31: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/<>/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 31: [ OK ] SolvateTest.update_Topology_Works (127 ms) 31: [----------] 5 tests from SolvateTest (211 ms total) 31: 31: [----------] 1 test from TopDirTests 31: [ RUN ] TopDirTests.NamesArrayHasCorrectSize 31: [ OK ] TopDirTests.NamesArrayHasCorrectSize (0 ms) 31: [----------] 1 test from TopDirTests (0 ms total) 31: 31: [----------] Global test environment tear-down 31: [==========] 50 tests from 8 test cases ran. (990 ms total) 31: [ PASSED ] 50 tests. 31/52 Test #31: GmxPreprocessTests .................. Passed 1.00 sec test 32 Start 32: Pdb2gmx1Test 32: Test command: /<>/build/basic-dp/bin/pdb2gmx1-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/Pdb2gmx1Test.xml" 32: Test timeout computed to be: 30 32: [==========] Running 24 tests from 1 test case. 32: [----------] Global test environment set-up. 32: [----------] 24 tests from ForOplsaa/Pdb2gmxTest 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/0 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 0 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/0 (47 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/1 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 0 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/1 (55 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/2 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 0 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/2 (47 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/3 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 0 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/3 (45 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/4 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Marked 124 virtual sites 32: Added 16 dummy masses 32: Added 26 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 130 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/4 (51 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/5 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Marked 132 virtual sites 32: Added 10 dummy masses 32: Added 19 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 133 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/5 (59 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/6 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Marked 123 virtual sites 32: Added 22 dummy masses 32: Added 35 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 132 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/6 (54 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/7 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Marked 111 virtual sites 32: Added 18 dummy masses 32: Added 31 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 116 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip3p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/7 (49 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/8 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 0 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/8 (49 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/9 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 0 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/9 (53 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/10 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 0 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/10 (51 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/11 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 0 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/11 (45 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/12 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Marked 124 virtual sites 32: Added 16 dummy masses 32: Added 26 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 130 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/12 (52 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/13 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Marked 132 virtual sites 32: Added 10 dummy masses 32: Added 19 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 133 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/13 (59 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/14 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Marked 123 virtual sites 32: Added 22 dummy masses 32: Added 35 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 132 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/14 (55 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/15 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Marked 111 virtual sites 32: Added 18 dummy masses 32: Added 31 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 116 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip4p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/15 (49 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/16 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 0 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/16 (46 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/17 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 0 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/17 (52 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/18 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 0 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/18 (49 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/19 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 0 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/19 (43 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/20 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 25 donors and 23 acceptors were found. 32: There are 41 hydrogen bonds 32: Will use HISE for residue 8 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS3 HIS8 32: SG9 NE251 32: HIS8 NE251 1.055 32: MET12 SD83 0.763 0.990 32: Making bonds... 32: Number of bonds was 254, now 254 32: Marked 124 virtual sites 32: Added 16 dummy masses 32: Added 26 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 653 pairs 32: Before cleaning: 663 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 663 dihedrals, 51 impropers, 457 angles 32: 650 pairs, 254 bonds and 130 virtual sites 32: Total mass 1846.112 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 32: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 128 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (128 atoms, 16 residues) 32: Identified residue ALA2 as a starting terminus. 32: Identified residue SER17 as a ending terminus. 32: Start terminus ALA-2: NH3+ 32: End terminus SER-17: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 252 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/20 (51 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/21 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 30 donors and 22 acceptors were found. 32: There are 36 hydrogen bonds 32: Will use HISE for residue 29 32: Will use HISE for residue 32 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: CYS27 HIS29 32: SG90 NE2111 32: HIS29 NE2111 0.987 32: HIS32 NE2135 1.590 1.155 32: Making bonds... 32: Number of bonds was 290, now 290 32: Marked 132 virtual sites 32: Added 10 dummy masses 32: Added 19 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 748 pairs 32: Before cleaning: 778 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 778 dihedrals, 72 impropers, 516 angles 32: 736 pairs, 290 bonds and 133 virtual sites 32: Total mass 2088.357 a.m.u. 32: Total charge 1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 32: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 149 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (149 atoms, 16 residues) 32: Identified residue THR18 as a starting terminus. 32: Identified residue PHE33 as a ending terminus. 32: Start terminus THR-18: NH3+ 32: End terminus PHE-33: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 281 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/21 (56 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/22 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 22 acceptors were found. 32: There are 26 hydrogen bonds 32: Will use HISE for residue 45 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS45 32: NE295 32: MET46 SD102 1.078 32: Making bonds... 32: Number of bonds was 261, now 261 32: Marked 123 virtual sites 32: Added 22 dummy masses 32: Added 35 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 676 pairs 32: Before cleaning: 696 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 696 dihedrals, 56 impropers, 472 angles 32: 667 pairs, 261 bonds and 132 virtual sites 32: Total mass 1861.128 a.m.u. 32: Total charge -1.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 32: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 132 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (132 atoms, 16 residues) 32: Identified residue ALA34 as a starting terminus. 32: Identified residue ALA49 as a ending terminus. 32: Start terminus ALA-34: NH3+ 32: End terminus ALA-49: COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 255 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/22 (50 ms) 32: [ RUN ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/23 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.r2b 32: All occupancies are one 32: Opening force field file /<>/share/top/oplsaa.ff/atomtypes.atp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.rtp 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.hdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.n.tdb 32: Opening force field file /<>/share/top/oplsaa.ff/aminoacids.c.tdb 32: Analysing hydrogen-bonding network for automated assignment of histidine 32: protonation. 22 donors and 21 acceptors were found. 32: There are 30 hydrogen bonds 32: Will use HISE for residue 60 32: 8 out of 8 lines of specbond.dat converted successfully 32: Special Atom Distance matrix: 32: HIS60 32: NE285 32: CYS62 SG98 0.803 32: Making bonds... 32: Number of bonds was 232, now 232 32: Marked 111 virtual sites 32: Added 18 dummy masses 32: Added 31 new constraints 32: Generating angles, dihedrals and pairs... 32: Before cleaning: 603 pairs 32: Before cleaning: 618 dihedrals 32: Keeping all generated dihedrals 32: Making cmap torsions... 32: There are 618 dihedrals, 48 impropers, 419 angles 32: 597 pairs, 232 bonds and 116 virtual sites 32: Total mass 1662.883 a.m.u. 32: Total charge 0.000 e 32: Writing topology 32: 32: Writing coordinate file... 32: 32: Using the Oplsaa force field in directory oplsaa.ff 32: 32: going to rename oplsaa.ff/aminoacids.r2b 32: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 32: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 32: Analyzing pdb file 32: Splitting chemical chains based on TER records or chain id changing. 32: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 32: 32: chain #res #atoms 32: 1 ' ' 16 117 32: 32: Reading residue database... (Oplsaa) 32: Processing chain 1 (117 atoms, 16 residues) 32: Identified residue LYS50 as a starting terminus. 32: Identified residue PRO65 as a ending terminus. 32: Start terminus LYS-50: NH3+ 32: End terminus PRO-65: PRO-COO- 32: Checking for duplicate atoms.... 32: Generating any missing hydrogen atoms and/or adding termini. 32: Now there are 16 residues with 228 atoms 32: --------- PLEASE NOTE ------------ 32: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 32: The Oplsaa force field and the tip5p water model are used. 32: --------- ETON ESAELP ------------ 32: [ OK ] ForOplsaa/Pdb2gmxTest.ProducesMatchingTopology/23 (48 ms) 32: [----------] 24 tests from ForOplsaa/Pdb2gmxTest (1215 ms total) 32: 32: [----------] Global test environment tear-down 32: [==========] 24 tests from 1 test case ran. (1215 ms total) 32: [ PASSED ] 24 tests. 32/52 Test #32: Pdb2gmx1Test ........................ Passed 1.22 sec test 33 Start 33: Pdb2gmx2Test 33: Test command: /<>/build/basic-dp/bin/pdb2gmx2-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/Pdb2gmx2Test.xml" 33: Test timeout computed to be: 30 33: [==========] Running 32 tests from 2 test cases. 33: [----------] Global test environment set-up. 33: [----------] 16 tests from ForGromos43a1/Pdb2gmxTest 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/0 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 172, now 167 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 305 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 77 impropers, 241 angles 33: 267 pairs, 167 bonds and 0 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 165 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/0 (35 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/1 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 216, now 211 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 429 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 134 impropers, 316 angles 33: 273 pairs, 211 bonds and 0 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 202 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/1 (36 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/2 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 179, now 174 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 349 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 102 impropers, 260 angles 33: 242 pairs, 174 bonds and 0 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 168 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/2 (30 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/3 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 159, now 154 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 299 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 80 impropers, 227 angles 33: 232 pairs, 154 bonds and 0 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 150 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/3 (28 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/4 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 172, now 167 33: Marked 37 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 305 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 77 impropers, 241 angles 33: 267 pairs, 167 bonds and 37 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 165 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/4 (31 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/5 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 216, now 211 33: Marked 53 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 429 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 134 impropers, 316 angles 33: 273 pairs, 211 bonds and 51 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 202 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/5 (38 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/6 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 179, now 174 33: Marked 36 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 349 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 102 impropers, 260 angles 33: 242 pairs, 174 bonds and 36 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 168 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/6 (32 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/7 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 159, now 154 33: Marked 33 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 299 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 80 impropers, 227 angles 33: 232 pairs, 154 bonds and 31 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 150 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos43a1 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/7 (29 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/8 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 172, now 167 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 305 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 77 impropers, 241 angles 33: 267 pairs, 167 bonds and 0 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 165 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/8 (31 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/9 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 216, now 211 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 429 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 134 impropers, 316 angles 33: 273 pairs, 211 bonds and 0 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 202 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/9 (35 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/10 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 179, now 174 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 349 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 102 impropers, 260 angles 33: 242 pairs, 174 bonds and 0 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 168 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/10 (30 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/11 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 159, now 154 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 299 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 80 impropers, 227 angles 33: 232 pairs, 154 bonds and 0 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 150 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/11 (28 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/12 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 172, now 167 33: Marked 37 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 305 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 77 impropers, 241 angles 33: 267 pairs, 167 bonds and 37 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 165 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/12 (32 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/13 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 216, now 211 33: Marked 53 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 429 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 134 impropers, 316 angles 33: 273 pairs, 211 bonds and 51 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 202 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/13 (37 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/14 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 179, now 174 33: Marked 36 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 349 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 102 impropers, 260 angles 33: 242 pairs, 174 bonds and 36 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 168 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/14 (31 ms) 33: [ RUN ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/15 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos43a1.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.rtp 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos43a1.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 159, now 154 33: Marked 33 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 299 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 80 impropers, 227 angles 33: 232 pairs, 154 bonds and 31 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos43a1 force field in directory gromos43a1.ff 33: 33: going to rename gromos43a1.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos43a1) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 150 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos43a1 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos43a1/Pdb2gmxTest.ProducesMatchingTopology/15 (30 ms) 33: [----------] 16 tests from ForGromos43a1/Pdb2gmxTest (513 ms total) 33: 33: [----------] 16 tests from ForGromos53a6/Pdb2gmxTest 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/0 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 174, now 169 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 312 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 79 impropers, 245 angles 33: 267 pairs, 169 bonds and 0 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 167 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/0 (34 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/1 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 220, now 215 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 443 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 138 impropers, 324 angles 33: 273 pairs, 215 bonds and 0 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 206 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/1 (40 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/2 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 181, now 176 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 356 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 104 impropers, 264 angles 33: 242 pairs, 176 bonds and 0 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 170 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/2 (37 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/3 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 161, now 156 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 306 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 82 impropers, 231 angles 33: 232 pairs, 156 bonds and 0 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 152 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/3 (31 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/4 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 174, now 169 33: Marked 39 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 312 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 79 impropers, 245 angles 33: 267 pairs, 169 bonds and 39 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 167 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/4 (35 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/5 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 220, now 215 33: Marked 57 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 443 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 138 impropers, 324 angles 33: 273 pairs, 215 bonds and 55 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 206 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/5 (40 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/6 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 181, now 176 33: Marked 38 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 356 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 104 impropers, 264 angles 33: 242 pairs, 176 bonds and 38 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 170 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/6 (34 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/7 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 161, now 156 33: Marked 35 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 306 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 82 impropers, 231 angles 33: 232 pairs, 156 bonds and 33 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 152 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos53a6 force field and the spc water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/7 (32 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/8 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 174, now 169 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 312 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 79 impropers, 245 angles 33: 267 pairs, 169 bonds and 0 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 167 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/8 (33 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/9 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 220, now 215 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 443 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 138 impropers, 324 angles 33: 273 pairs, 215 bonds and 0 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 206 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/9 (39 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/10 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 181, now 176 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 356 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 104 impropers, 264 angles 33: 242 pairs, 176 bonds and 0 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 170 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/10 (33 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/11 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 161, now 156 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 306 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 82 impropers, 231 angles 33: 232 pairs, 156 bonds and 0 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 152 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/11 (30 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/12 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 25 donors and 23 acceptors were found. 33: There are 41 hydrogen bonds 33: Will use HISE for residue 8 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS3 HIS8 33: SG9 NE251 33: HIS8 NE251 1.055 33: MET12 SD83 0.763 0.990 33: Making bonds... 33: Number of bonds was 174, now 169 33: Marked 39 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named SER of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 267 pairs 33: Before cleaning: 312 dihedrals 33: Making cmap torsions... 33: There are 90 dihedrals, 79 impropers, 245 angles 33: 267 pairs, 169 bonds and 39 virtual sites 33: Total mass 1846.116 a.m.u. 33: Total charge 0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 33: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 128 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (128 atoms, 16 residues) 33: Identified residue ALA2 as a starting terminus. 33: Identified residue SER17 as a ending terminus. 33: Start terminus ALA-2: NH3+ 33: End terminus SER-17: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 167 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/12 (34 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/13 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 30 donors and 22 acceptors were found. 33: There are 36 hydrogen bonds 33: Will use HISE for residue 29 33: Will use HISE for residue 32 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: CYS27 HIS29 33: SG90 NE2111 33: HIS29 NE2111 0.987 33: HIS32 NE2135 1.590 1.155 33: Making bonds... 33: Number of bonds was 220, now 215 33: Marked 57 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named THR of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PHE of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 273 pairs 33: Before cleaning: 443 dihedrals 33: Making cmap torsions... 33: There are 93 dihedrals, 138 impropers, 324 angles 33: 273 pairs, 215 bonds and 55 virtual sites 33: Total mass 2088.361 a.m.u. 33: Total charge 1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 33: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 149 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (149 atoms, 16 residues) 33: Identified residue THR18 as a starting terminus. 33: Identified residue PHE33 as a ending terminus. 33: Start terminus THR-18: NH3+ 33: End terminus PHE-33: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 206 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/13 (41 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/14 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 22 acceptors were found. 33: There are 26 hydrogen bonds 33: Will use HISE for residue 45 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS45 33: NE295 33: MET46 SD102 1.078 33: Making bonds... 33: Number of bonds was 181, now 176 33: Marked 38 virtual sites 33: Added 4 dummy masses 33: Added 8 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named ALA of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 242 pairs 33: Before cleaning: 356 dihedrals 33: Making cmap torsions... 33: There are 81 dihedrals, 104 impropers, 264 angles 33: 242 pairs, 176 bonds and 38 virtual sites 33: Total mass 1861.132 a.m.u. 33: Total charge -1.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 33: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 132 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (132 atoms, 16 residues) 33: Identified residue ALA34 as a starting terminus. 33: Identified residue ALA49 as a ending terminus. 33: Start terminus ALA-34: NH3+ 33: End terminus ALA-49: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 170 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/14 (35 ms) 33: [ RUN ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/15 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.r2b 33: All occupancies are one 33: Opening force field file /<>/share/top/gromos53a6.ff/atomtypes.atp 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.rtp 33: Using default: not generating all possible dihedrals 33: Using default: excluding 3 bonded neighbors 33: Using default: generating 1,4 H--H interactions 33: Using default: removing proper dihedrals found on the same bond as a proper dihedral 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.hdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.n.tdb 33: Opening force field file /<>/share/top/gromos53a6.ff/aminoacids.c.tdb 33: Analysing hydrogen-bonding network for automated assignment of histidine 33: protonation. 22 donors and 21 acceptors were found. 33: There are 30 hydrogen bonds 33: Will use HISE for residue 60 33: 8 out of 8 lines of specbond.dat converted successfully 33: Special Atom Distance matrix: 33: HIS60 33: NE285 33: CYS62 SG98 0.803 33: Making bonds... 33: Number of bonds was 161, now 156 33: Marked 35 virtual sites 33: Added 4 dummy masses 33: Added 10 new constraints 33: Generating angles, dihedrals and pairs... 33: 33: WARNING: WARNING: Residue 1 named LYS of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom H used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: 33: WARNING: WARNING: Residue 16 named PRO of a molecule in the input file was mapped 33: to an entry in the topology database, but the atom O used in 33: an interaction of type angle in that entry is not found in the 33: input file. Perhaps your atom and/or residue naming needs to be 33: fixed. 33: 33: 33: Before cleaning: 232 pairs 33: Before cleaning: 306 dihedrals 33: Making cmap torsions... 33: There are 78 dihedrals, 82 impropers, 231 angles 33: 232 pairs, 156 bonds and 33 virtual sites 33: Total mass 1662.887 a.m.u. 33: Total charge -0.000 e 33: Writing topology 33: 33: Writing coordinate file... 33: 33: Using the Gromos53a6 force field in directory gromos53a6.ff 33: 33: going to rename gromos53a6.ff/aminoacids.r2b 33: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 33: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 33: Analyzing pdb file 33: Splitting chemical chains based on TER records or chain id changing. 33: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 33: 33: chain #res #atoms 33: 1 ' ' 16 117 33: 33: Reading residue database... (Gromos53a6) 33: Processing chain 1 (117 atoms, 16 residues) 33: Identified residue LYS50 as a starting terminus. 33: Identified residue PRO65 as a ending terminus. 33: Start terminus LYS-50: NH3+ 33: End terminus PRO-65: COO- 33: Checking for duplicate atoms.... 33: Generating any missing hydrogen atoms and/or adding termini. 33: Now there are 16 residues with 152 atoms 33: --------- PLEASE NOTE ------------ 33: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 33: The Gromos53a6 force field and the spce water model are used. 33: --------- ETON ESAELP ------------ 33: [ OK ] ForGromos53a6/Pdb2gmxTest.ProducesMatchingTopology/15 (33 ms) 33: [----------] 16 tests from ForGromos53a6/Pdb2gmxTest (561 ms total) 33: 33: [----------] Global test environment tear-down 33: [==========] 32 tests from 2 test cases ran. (1074 ms total) 33: [ PASSED ] 32 tests. 33/52 Test #33: Pdb2gmx2Test ........................ Passed 1.08 sec test 34 Start 34: Pdb2gmx3Test 34: Test command: /<>/build/basic-dp/bin/pdb2gmx3-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/Pdb2gmx3Test.xml" 34: Test timeout computed to be: 30 34: [==========] Running 28 tests from 4 test cases. 34: [----------] Global test environment set-up. 34: [----------] 8 tests from ForAmber99sb_ildn/Pdb2gmxTest 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/0 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 255, now 254 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 653 pairs 34: Before cleaning: 691 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 691 dihedrals, 51 impropers, 457 angles 34: 650 pairs, 254 bonds and 0 virtual sites 34: Total mass 1846.132 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 128 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (128 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 252 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/0 (45 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/1 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 30 donors and 22 acceptors were found. 34: There are 36 hydrogen bonds 34: Will use HISE for residue 29 34: Will use HISE for residue 32 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS27 HIS29 34: SG90 NE2111 34: HIS29 NE2111 0.987 34: HIS32 NE2135 1.590 1.155 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 291, now 290 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 748 pairs 34: Before cleaning: 788 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 788 dihedrals, 72 impropers, 516 angles 34: 736 pairs, 290 bonds and 0 virtual sites 34: Total mass 2088.366 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 34: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 149 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (149 atoms, 16 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue PHE33 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 281 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/1 (50 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/2 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 22 acceptors were found. 34: There are 26 hydrogen bonds 34: Will use HISE for residue 45 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS45 34: NE295 34: MET46 SD102 1.078 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 262, now 261 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 676 pairs 34: Before cleaning: 727 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 727 dihedrals, 56 impropers, 472 angles 34: 667 pairs, 261 bonds and 0 virtual sites 34: Total mass 1861.124 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 34: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 132 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (132 atoms, 16 residues) 34: Identified residue ALA34 as a starting terminus. 34: Identified residue ALA49 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/2 (44 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/3 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 21 acceptors were found. 34: There are 30 hydrogen bonds 34: Will use HISE for residue 60 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS60 34: NE285 34: CYS62 SG98 0.803 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 233, now 232 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 603 pairs 34: Before cleaning: 634 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 634 dihedrals, 48 impropers, 419 angles 34: 597 pairs, 232 bonds and 0 virtual sites 34: Total mass 1662.888 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 34: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 117 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (117 atoms, 16 residues) 34: Identified residue LYS50 as a starting terminus. 34: Identified residue PRO65 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 228 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/3 (39 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/4 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 255, now 254 34: Marked 124 virtual sites 34: Added 16 dummy masses 34: Added 26 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 653 pairs 34: Before cleaning: 691 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 691 dihedrals, 51 impropers, 457 angles 34: 650 pairs, 254 bonds and 130 virtual sites 34: Total mass 1846.132 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 128 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (128 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 252 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/4 (46 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/5 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 30 donors and 22 acceptors were found. 34: There are 36 hydrogen bonds 34: Will use HISE for residue 29 34: Will use HISE for residue 32 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS27 HIS29 34: SG90 NE2111 34: HIS29 NE2111 0.987 34: HIS32 NE2135 1.590 1.155 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 291, now 290 34: Marked 132 virtual sites 34: Added 10 dummy masses 34: Added 19 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 748 pairs 34: Before cleaning: 788 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 788 dihedrals, 72 impropers, 516 angles 34: 736 pairs, 290 bonds and 133 virtual sites 34: Total mass 2088.366 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 34: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 149 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (149 atoms, 16 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue PHE33 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 281 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/5 (51 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/6 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 22 acceptors were found. 34: There are 26 hydrogen bonds 34: Will use HISE for residue 45 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS45 34: NE295 34: MET46 SD102 1.078 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 262, now 261 34: Marked 123 virtual sites 34: Added 22 dummy masses 34: Added 35 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 676 pairs 34: Before cleaning: 727 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 727 dihedrals, 56 impropers, 472 angles 34: 667 pairs, 261 bonds and 132 virtual sites 34: Total mass 1861.124 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 34: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 132 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (132 atoms, 16 residues) 34: Identified residue ALA34 as a starting terminus. 34: Identified residue ALA49 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/6 (50 ms) 34: [ RUN ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/7 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.r2b 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/atomtypes.atp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.rtp 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.hdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 21 acceptors were found. 34: There are 30 hydrogen bonds 34: Will use HISE for residue 60 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS60 34: NE285 34: CYS62 SG98 0.803 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: 34: WARNING: Duplicate line found in or between hackblock and rtp entries 34: 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/aminoacids.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/dna.arn 34: Opening force field file /<>/share/top/amber99sb-ildn.ff/rna.arn 34: Making bonds... 34: Number of bonds was 233, now 232 34: Marked 111 virtual sites 34: Added 18 dummy masses 34: Added 31 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 603 pairs 34: Before cleaning: 634 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 634 dihedrals, 48 impropers, 419 angles 34: 597 pairs, 232 bonds and 116 virtual sites 34: Total mass 1662.888 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Amber99sb-ildn force field in directory amber99sb-ildn.ff 34: 34: going to rename amber99sb-ildn.ff/aminoacids.r2b 34: going to rename amber99sb-ildn.ff/dna.r2b 34: going to rename amber99sb-ildn.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 34: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 117 34: 34: Reading residue database... (Amber99sb-ildn) 34: Processing chain 1 (117 atoms, 16 residues) 34: Identified residue LYS50 as a starting terminus. 34: Identified residue PRO65 as a ending terminus. 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 228 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 34: The Amber99sb-ildn force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForAmber99sb_ildn/Pdb2gmxTest.ProducesMatchingTopology/7 (42 ms) 34: [----------] 8 tests from ForAmber99sb_ildn/Pdb2gmxTest (367 ms total) 34: 34: [----------] 8 tests from ForCharmm27/Pdb2gmxTest 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/0 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 254, now 254 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 653 pairs 34: Before cleaning: 663 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 663 dihedrals, 48 impropers, 457 angles 34: 650 pairs, 254 bonds and 0 virtual sites 34: Total mass 1846.115 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 128 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (128 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 252 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/0 (44 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/1 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 30 donors and 22 acceptors were found. 34: There are 36 hydrogen bonds 34: Will use HISE for residue 29 34: Will use HISE for residue 32 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS27 HIS29 34: SG90 NE2111 34: HIS29 NE2111 0.987 34: HIS32 NE2135 1.590 1.155 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 290, now 290 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 748 pairs 34: Before cleaning: 778 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 778 dihedrals, 49 impropers, 516 angles 34: 736 pairs, 290 bonds and 0 virtual sites 34: Total mass 2088.361 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 34: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 149 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (149 atoms, 16 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue PHE33 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus PHE-33: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 281 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/1 (52 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/2 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 22 acceptors were found. 34: There are 26 hydrogen bonds 34: Will use HISE for residue 45 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS45 34: NE295 34: MET46 SD102 1.078 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 261, now 261 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 676 pairs 34: Before cleaning: 696 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 696 dihedrals, 39 impropers, 472 angles 34: 667 pairs, 261 bonds and 0 virtual sites 34: Total mass 1861.130 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 34: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 132 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (132 atoms, 16 residues) 34: Identified residue ALA34 as a starting terminus. 34: Identified residue ALA49 as a ending terminus. 34: Start terminus ALA-34: NH3+ 34: End terminus ALA-49: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/2 (46 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/3 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 21 acceptors were found. 34: There are 30 hydrogen bonds 34: Will use HISE for residue 60 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS60 34: NE285 34: CYS62 SG98 0.803 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 232, now 232 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 603 pairs 34: Before cleaning: 618 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 618 dihedrals, 38 impropers, 419 angles 34: 597 pairs, 232 bonds and 0 virtual sites 34: Total mass 1662.885 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 34: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 117 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (117 atoms, 16 residues) 34: Identified residue LYS50 as a starting terminus. 34: Identified residue PRO65 as a ending terminus. 34: Start terminus LYS-50: NH3+ 34: End terminus PRO-65: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 228 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/3 (39 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/4 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 254, now 254 34: Marked 124 virtual sites 34: Added 16 dummy masses 34: Added 26 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 653 pairs 34: Before cleaning: 663 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 663 dihedrals, 48 impropers, 457 angles 34: 650 pairs, 254 bonds and 130 virtual sites 34: Total mass 1846.115 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 128 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 128 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 128 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (128 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 252 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment1.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/4 (47 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/5 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 30 donors and 22 acceptors were found. 34: There are 36 hydrogen bonds 34: Will use HISE for residue 29 34: Will use HISE for residue 32 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS27 HIS29 34: SG90 NE2111 34: HIS29 NE2111 0.987 34: HIS32 NE2135 1.590 1.155 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 290, now 290 34: Marked 132 virtual sites 34: Added 10 dummy masses 34: Added 19 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 748 pairs 34: Before cleaning: 778 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 778 dihedrals, 49 impropers, 516 angles 34: 736 pairs, 290 bonds and 133 virtual sites 34: Total mass 2088.361 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb... 34: Read 'Protein (second fragment of regressiontests/complex/aminoacids.gro)', 149 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 149 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 149 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (149 atoms, 16 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue PHE33 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus PHE-33: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 281 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment2.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/5 (53 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/6 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 22 acceptors were found. 34: There are 26 hydrogen bonds 34: Will use HISE for residue 45 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS45 34: NE295 34: MET46 SD102 1.078 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 261, now 261 34: Marked 123 virtual sites 34: Added 22 dummy masses 34: Added 35 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 676 pairs 34: Before cleaning: 696 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 696 dihedrals, 39 impropers, 472 angles 34: 667 pairs, 261 bonds and 132 virtual sites 34: Total mass 1861.130 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb... 34: Read 'Protein (third fragment of regressiontests/complex/aminoacids.gro)', 132 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 132 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 132 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (132 atoms, 16 residues) 34: Identified residue ALA34 as a starting terminus. 34: Identified residue ALA49 as a ending terminus. 34: Start terminus ALA-34: NH3+ 34: End terminus ALA-49: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment3.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/6 (51 ms) 34: [ RUN ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/7 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 22 donors and 21 acceptors were found. 34: There are 30 hydrogen bonds 34: Will use HISE for residue 60 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS60 34: NE285 34: CYS62 SG98 0.803 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 232, now 232 34: Marked 111 virtual sites 34: Added 18 dummy masses 34: Added 31 new constraints 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 603 pairs 34: Before cleaning: 618 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 14 cmap torsion pairs 34: There are 618 dihedrals, 38 impropers, 419 angles 34: 597 pairs, 232 bonds and 116 virtual sites 34: Total mass 1662.885 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb... 34: Read 'Protein (fourth fragment of regressiontests/complex/aminoacids.gro)', 117 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 1 chains and 0 blocks of water and 16 residues with 117 atoms 34: 34: chain #res #atoms 34: 1 ' ' 16 117 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 (117 atoms, 16 residues) 34: Identified residue LYS50 as a starting terminus. 34: Identified residue PRO65 as a ending terminus. 34: Start terminus LYS-50: NH3+ 34: End terminus PRO-65: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 228 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/fragment4.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ForCharmm27/Pdb2gmxTest.ProducesMatchingTopology/7 (47 ms) 34: [----------] 8 tests from ForCharmm27/Pdb2gmxTest (379 ms total) 34: 34: [----------] 8 tests from ChainSep/Pdb2gmxTest 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/0 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 258, now 258 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 651 pairs 34: Before cleaning: 661 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 10 cmap torsion pairs 34: There are 661 dihedrals, 46 impropers, 463 angles 34: 648 pairs, 258 bonds and 0 virtual sites 34: Total mass 1882.146 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on changing chain id only (ignoring TER records). 34: 34: Merged chains into joint molecule definitions at 2 places. 34: 34: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 16 127 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (127 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue GLU5 as a ending terminus. 34: Identified residue PHE6 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus GLU-5: COO- 34: Start terminus PHE-6: NH3+ 34: End terminus MET-12: COO- 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 258 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/0 (45 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/1 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 50, now 50 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 123 pairs 34: Before cleaning: 123 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 2 cmap torsion pairs 34: There are 123 dihedrals, 9 impropers, 88 angles 34: 123 pairs, 50 bonds and 0 virtual sites 34: Total mass 434.421 a.m.u. 34: Total charge -2.000 e 34: Writing topology 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 10 donors and 7 acceptors were found. 34: There are 7 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: HIS8 34: NE223 34: MET12 SD55 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 125, now 125 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 317 pairs 34: Before cleaning: 322 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 5 cmap torsion pairs 34: There are 322 dihedrals, 19 impropers, 227 angles 34: 314 pairs, 125 bonds and 0 virtual sites 34: Total mass 846.083 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 83, now 83 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 211 pairs 34: Before cleaning: 216 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 3 cmap torsion pairs 34: There are 216 dihedrals, 18 impropers, 148 angles 34: 211 pairs, 83 bonds and 0 virtual sites 34: Total mass 601.643 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: Now there are 258 atoms and 16 residues 34: Total mass in system 1882.146 a.m.u. 34: Total charge in system 0.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on changing chain id only (ignoring TER records). 34: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 4 28 34: 2 'B' 7 58 34: 3 'C' 5 41 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (28 atoms, 4 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue GLU5 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus GLU-5: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 4 residues with 51 atoms 34: Chain time... 34: Processing chain 2 'B' (58 atoms, 7 residues) 34: Identified residue PHE6 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Start terminus PHE-6: NH3+ 34: End terminus MET-12: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 7 residues with 124 atoms 34: Chain time... 34: Processing chain 3 'C' (41 atoms, 5 residues) 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 5 residues with 83 atoms 34: Chain time... 34: Including chain 1 in system: 51 atoms 4 residues 34: Including chain 2 in system: 124 atoms 7 residues 34: Including chain 3 in system: 83 atoms 5 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/1 (31 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/2 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 258, now 258 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 651 pairs 34: Before cleaning: 661 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 10 cmap torsion pairs 34: There are 661 dihedrals, 46 impropers, 463 angles 34: 648 pairs, 258 bonds and 0 virtual sites 34: Total mass 1882.146 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records only (ignoring chain id). 34: 34: Merged chains into joint molecule definitions at 2 places. 34: 34: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 16 127 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (127 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ILE9 as a ending terminus. 34: Identified residue LYS10 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ILE-9: COO- 34: Start terminus LYS-10: NH3+ 34: End terminus MET-12: COO- 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 258 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/2 (47 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/3 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 10 donors and 12 acceptors were found. 34: There are 13 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 34: SG9 34: HIS8 NE251 1.055 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 115, now 115 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 288 pairs 34: Before cleaning: 293 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 6 cmap torsion pairs 34: There are 293 dihedrals, 23 impropers, 203 angles 34: 285 pairs, 115 bonds and 0 virtual sites 34: Total mass 888.952 a.m.u. 34: Total charge -2.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 60, now 60 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 152 pairs 34: Before cleaning: 152 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 152 dihedrals, 5 impropers, 112 angles 34: 152 pairs, 60 bonds and 0 virtual sites 34: Total mass 391.552 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 83, now 83 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 211 pairs 34: Before cleaning: 216 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 3 cmap torsion pairs 34: There are 216 dihedrals, 18 impropers, 148 angles 34: 211 pairs, 83 bonds and 0 virtual sites 34: Total mass 601.643 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: Now there are 258 atoms and 16 residues 34: Total mass in system 1882.146 a.m.u. 34: Total charge in system 0.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records only (ignoring chain id). 34: There are 3 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 8 61 34: 2 'B' 3 25 34: 3 'C' 5 41 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (61 atoms, 8 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ILE9 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ILE-9: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 8 residues with 114 atoms 34: Chain time... 34: Processing chain 2 'B' (25 atoms, 3 residues) 34: Identified residue LYS10 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Start terminus LYS-10: NH3+ 34: End terminus MET-12: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 61 atoms 34: Chain time... 34: Processing chain 3 'C' (41 atoms, 5 residues) 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 5 residues with 83 atoms 34: Chain time... 34: Including chain 1 in system: 114 atoms 8 residues 34: Including chain 2 in system: 61 atoms 3 residues 34: Including chain 3 in system: 83 atoms 5 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/3 (31 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/4 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 260, now 260 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 650 pairs 34: Before cleaning: 660 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 8 cmap torsion pairs 34: There are 660 dihedrals, 45 impropers, 466 angles 34: 647 pairs, 260 bonds and 0 virtual sites 34: Total mass 1900.162 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: 34: Merged chains into joint molecule definitions at 3 places. 34: 34: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 16 127 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (127 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue GLU5 as a ending terminus. 34: Identified residue PHE6 as a starting terminus. 34: Identified residue ILE9 as a ending terminus. 34: Identified residue LYS10 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus GLU-5: COO- 34: Start terminus PHE-6: NH3+ 34: End terminus ILE-9: COO- 34: Start terminus LYS-10: NH3+ 34: End terminus MET-12: COO- 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 261 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/4 (43 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/5 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 50, now 50 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 123 pairs 34: Before cleaning: 123 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 2 cmap torsion pairs 34: There are 123 dihedrals, 9 impropers, 88 angles 34: 123 pairs, 50 bonds and 0 virtual sites 34: Total mass 434.421 a.m.u. 34: Total charge -2.000 e 34: Writing topology 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 6 donors and 4 acceptors were found. 34: There are 3 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 67, now 67 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 164 pairs 34: Before cleaning: 169 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 2 cmap torsion pairs 34: There are 169 dihedrals, 13 impropers, 118 angles 34: 161 pairs, 67 bonds and 0 virtual sites 34: Total mass 472.547 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 60, now 60 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 152 pairs 34: Before cleaning: 152 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 152 dihedrals, 5 impropers, 112 angles 34: 152 pairs, 60 bonds and 0 virtual sites 34: Total mass 391.552 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 83, now 83 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 211 pairs 34: Before cleaning: 216 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 3 cmap torsion pairs 34: There are 216 dihedrals, 18 impropers, 148 angles 34: 211 pairs, 83 bonds and 0 virtual sites 34: Total mass 601.643 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: Now there are 261 atoms and 16 residues 34: Total mass in system 1900.162 a.m.u. 34: Total charge in system 0.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: WARNING: Chain identifier 'B' is used in two non-sequential blocks. 34: They will be treated as separate chains unless you reorder your file. 34: There are 4 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 4 28 34: 2 'B' 4 33 34: 3 'B' 3 25 34: 4 'C' 5 41 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (28 atoms, 4 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue GLU5 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus GLU-5: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 4 residues with 51 atoms 34: Chain time... 34: Processing chain 2 'B' (33 atoms, 4 residues) 34: Identified residue PHE6 as a starting terminus. 34: Identified residue ILE9 as a ending terminus. 34: Start terminus PHE-6: NH3+ 34: End terminus ILE-9: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 4 residues with 66 atoms 34: Chain time... 34: Processing chain 3 'B' (25 atoms, 3 residues) 34: Identified residue LYS10 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Start terminus LYS-10: NH3+ 34: End terminus MET-12: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 61 atoms 34: Chain time... 34: Processing chain 4 'C' (41 atoms, 5 residues) 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 5 residues with 83 atoms 34: Chain time... 34: Including chain 1 in system: 51 atoms 4 residues 34: Including chain 2 in system: 66 atoms 4 residues 34: Including chain 3 in system: 61 atoms 3 residues 34: Including chain 4 in system: 83 atoms 5 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/5 (31 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/6 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 25 donors and 23 acceptors were found. 34: There are 41 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 256, now 256 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 652 pairs 34: Before cleaning: 662 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 12 cmap torsion pairs 34: There are 662 dihedrals, 47 impropers, 460 angles 34: 649 pairs, 256 bonds and 0 virtual sites 34: Total mass 1864.131 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records and chain id changing. 34: 34: Merged chains into joint molecule definitions at 1 places. 34: 34: There are 1 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 16 127 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (127 atoms, 16 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus MET-12: COO- 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 16 residues with 255 atoms 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/6 (46 ms) 34: [ RUN ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/7 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: Analysing hydrogen-bonding network for automated assignment of histidine 34: protonation. 14 donors and 15 acceptors were found. 34: There are 20 hydrogen bonds 34: Will use HISE for residue 8 34: 8 out of 8 lines of specbond.dat converted successfully 34: Special Atom Distance matrix: 34: CYS3 HIS8 34: SG9 NE251 34: HIS8 NE251 1.055 34: MET12 SD83 0.763 0.990 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 173, now 173 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 441 pairs 34: Before cleaning: 446 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 9 cmap torsion pairs 34: There are 446 dihedrals, 29 impropers, 312 angles 34: 438 pairs, 173 bonds and 0 virtual sites 34: Total mass 1262.488 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 83, now 83 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 211 pairs 34: Before cleaning: 216 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 3 cmap torsion pairs 34: There are 216 dihedrals, 18 impropers, 148 angles 34: 211 pairs, 83 bonds and 0 virtual sites 34: Total mass 601.643 a.m.u. 34: Total charge 1.000 e 34: Writing topology 34: Now there are 255 atoms and 16 residues 34: Total mass in system 1864.131 a.m.u. 34: Total charge in system 0.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb... 34: Read 'Protein (first fragment of regressiontests/complex/aminoacids.gro)', 127 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records and chain id changing. 34: There are 2 chains and 0 blocks of water and 16 residues with 127 atoms 34: 34: chain #res #atoms 34: 1 'A' 11 86 34: 2 'C' 5 41 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (86 atoms, 11 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue MET12 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus MET-12: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 11 residues with 172 atoms 34: Chain time... 34: Processing chain 2 'C' (41 atoms, 5 residues) 34: Identified residue ASN13 as a starting terminus. 34: Identified residue SER17 as a ending terminus. 34: Start terminus ASN-13: NH3+ 34: End terminus SER-17: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 5 residues with 83 atoms 34: Chain time... 34: Including chain 1 in system: 172 atoms 11 residues 34: Including chain 2 in system: 83 atoms 5 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/chainTer.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainSep/Pdb2gmxTest.ProducesMatchingTopology/7 (33 ms) 34: [----------] 8 tests from ChainSep/Pdb2gmxTest (308 ms total) 34: 34: [----------] 4 tests from ChainChanges/Pdb2gmxTest 34: [ RUN ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/0 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 35, now 35 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 83 pairs 34: Before cleaning: 83 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 83 dihedrals, 6 impropers, 61 angles 34: 83 pairs, 35 bonds and 0 virtual sites 34: Total mass 306.314 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 58, now 58 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 145 pairs 34: Before cleaning: 150 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 150 dihedrals, 5 impropers, 103 angles 34: 142 pairs, 58 bonds and 0 virtual sites 34: Total mass 404.468 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: Now there are 93 atoms and 6 residues 34: Total mass in system 710.782 a.m.u. 34: Total charge in system -1.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb... 34: Read 'Fragments of peptides and ions', 47 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on changing chain id only (ignoring TER records). 34: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 34: 34: chain #res #atoms 34: 1 'A' 3 19 34: 2 'B' 3 28 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (19 atoms, 3 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ASP4 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ASP-4: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 36 atoms 34: Chain time... 34: Processing chain 2 'B' (28 atoms, 3 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue TRP20 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus TRP-20: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 57 atoms 34: Chain time... 34: Including chain 1 in system: 36 atoms 3 residues 34: Including chain 2 in system: 57 atoms 3 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/0 (20 ms) 34: [ RUN ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/1 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 35, now 35 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 83 pairs 34: Before cleaning: 83 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 83 dihedrals, 6 impropers, 61 angles 34: 83 pairs, 35 bonds and 0 virtual sites 34: Total mass 306.314 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 58, now 58 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 145 pairs 34: Before cleaning: 150 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 150 dihedrals, 5 impropers, 103 angles 34: 142 pairs, 58 bonds and 0 virtual sites 34: Total mass 404.468 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: Now there are 93 atoms and 6 residues 34: Total mass in system 710.782 a.m.u. 34: Total charge in system -1.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb... 34: Read 'Fragments of peptides and ions', 47 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records only (ignoring chain id). 34: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 34: 34: chain #res #atoms 34: 1 'A' 3 19 34: 2 'B' 3 28 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (19 atoms, 3 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ASP4 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ASP-4: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 36 atoms 34: Chain time... 34: Processing chain 2 'B' (28 atoms, 3 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue TRP20 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus TRP-20: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 57 atoms 34: Chain time... 34: Including chain 1 in system: 36 atoms 3 residues 34: Including chain 2 in system: 57 atoms 3 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/1 (21 ms) 34: [ RUN ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/2 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 35, now 35 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 83 pairs 34: Before cleaning: 83 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 83 dihedrals, 6 impropers, 61 angles 34: 83 pairs, 35 bonds and 0 virtual sites 34: Total mass 306.314 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 58, now 58 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 145 pairs 34: Before cleaning: 150 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 150 dihedrals, 5 impropers, 103 angles 34: 142 pairs, 58 bonds and 0 virtual sites 34: Total mass 404.468 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: Now there are 93 atoms and 6 residues 34: Total mass in system 710.782 a.m.u. 34: Total charge in system -1.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb... 34: Read 'Fragments of peptides and ions', 47 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records or chain id changing. 34: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 34: 34: chain #res #atoms 34: 1 'A' 3 19 34: 2 'B' 3 28 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (19 atoms, 3 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ASP4 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ASP-4: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 36 atoms 34: Chain time... 34: Processing chain 2 'B' (28 atoms, 3 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue TRP20 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus TRP-20: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 57 atoms 34: Chain time... 34: Including chain 1 in system: 36 atoms 3 residues 34: Including chain 2 in system: 57 atoms 3 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/2 (20 ms) 34: [ RUN ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/3 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.r2b 34: Opening force field file /<>/share/top/charmm27.ff/rna.r2b 34: All occupancies are one 34: Opening force field file /<>/share/top/charmm27.ff/atomtypes.atp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/dna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/lipids.rtp 34: Opening force field file /<>/share/top/charmm27.ff/rna.rtp 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/lipids.hdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.hdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.n.tdb 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/dna.c.tdb 34: Opening force field file /<>/share/top/charmm27.ff/rna.c.tdb 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 35, now 35 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 83 pairs 34: Before cleaning: 83 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 83 dihedrals, 6 impropers, 61 angles 34: 83 pairs, 35 bonds and 0 virtual sites 34: Total mass 306.314 a.m.u. 34: Total charge -1.000 e 34: Writing topology 34: 8 out of 8 lines of specbond.dat converted successfully 34: Opening force field file /<>/share/top/charmm27.ff/aminoacids.arn 34: Opening force field file /<>/share/top/charmm27.ff/dna.arn 34: Opening force field file /<>/share/top/charmm27.ff/rna.arn 34: Making bonds... 34: Number of bonds was 58, now 58 34: Generating angles, dihedrals and pairs... 34: Before cleaning: 145 pairs 34: Before cleaning: 150 dihedrals 34: Keeping all generated dihedrals 34: Making cmap torsions... 34: There are 1 cmap torsion pairs 34: There are 150 dihedrals, 5 impropers, 103 angles 34: 142 pairs, 58 bonds and 0 virtual sites 34: Total mass 404.468 a.m.u. 34: Total charge 0.000 e 34: Writing topology 34: Now there are 93 atoms and 6 residues 34: Total mass in system 710.782 a.m.u. 34: Total charge in system -1.000 e 34: 34: Writing coordinate file... 34: 34: Using the Charmm27 force field in directory charmm27.ff 34: 34: going to rename charmm27.ff/aminoacids.r2b 34: going to rename charmm27.ff/rna.r2b 34: Reading /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb... 34: Read 'Fragments of peptides and ions', 47 atoms 34: Analyzing pdb file 34: Splitting chemical chains based on TER records and chain id changing. 34: There are 2 chains and 0 blocks of water and 6 residues with 47 atoms 34: 34: chain #res #atoms 34: 1 'A' 3 19 34: 2 'B' 3 28 34: 34: Reading residue database... (Charmm27) 34: Processing chain 1 'A' (19 atoms, 3 residues) 34: Identified residue ALA2 as a starting terminus. 34: Identified residue ASP4 as a ending terminus. 34: Start terminus ALA-2: NH3+ 34: End terminus ASP-4: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 36 atoms 34: Chain time... 34: Processing chain 2 'B' (28 atoms, 3 residues) 34: Identified residue THR18 as a starting terminus. 34: Identified residue TRP20 as a ending terminus. 34: Start terminus THR-18: NH3+ 34: End terminus TRP-20: COO- 34: Checking for duplicate atoms.... 34: Generating any missing hydrogen atoms and/or adding termini. 34: Now there are 3 residues with 57 atoms 34: Chain time... 34: Including chain 1 in system: 36 atoms 3 residues 34: Including chain 2 in system: 57 atoms 3 residues 34: --------- PLEASE NOTE ------------ 34: You have successfully generated a topology from: /<>/src/gromacs/gmxpreprocess/tests/two-fragments.pdb. 34: The Charmm27 force field and the tip3p water model are used. 34: --------- ETON ESAELP ------------ 34: [ OK ] ChainChanges/Pdb2gmxTest.ProducesMatchingTopology/3 (20 ms) 34: [----------] 4 tests from ChainChanges/Pdb2gmxTest (81 ms total) 34: 34: [----------] Global test environment tear-down 34: [==========] 28 tests from 4 test cases ran. (1135 ms total) 34: [ PASSED ] 28 tests. 34/52 Test #34: Pdb2gmx3Test ........................ Passed 1.14 sec test 35 Start 35: CorrelationsTest 35: Test command: /<>/build/basic-dp/bin/correlations-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/CorrelationsTest.xml" 35: Test timeout computed to be: 30 35: [==========] Running 11 tests from 2 test cases. 35: [----------] Global test environment set-up. 35: [----------] 10 tests from AutocorrTest 35: [ RUN ] AutocorrTest.EacNormal 35: [ OK ] AutocorrTest.EacNormal (9 ms) 35: [ RUN ] AutocorrTest.EacNoNormalize 35: [ OK ] AutocorrTest.EacNoNormalize (3 ms) 35: [ RUN ] AutocorrTest.EacCos 35: [ OK ] AutocorrTest.EacCos (5 ms) 35: [ RUN ] AutocorrTest.EacVector 35: [ OK ] AutocorrTest.EacVector (8 ms) 35: [ RUN ] AutocorrTest.EacRcross 35: [ OK ] AutocorrTest.EacRcross (1 ms) 35: [ RUN ] AutocorrTest.EacP0 35: [ OK ] AutocorrTest.EacP0 (7 ms) 35: [ RUN ] AutocorrTest.EacP1 35: [ OK ] AutocorrTest.EacP1 (7 ms) 35: [ RUN ] AutocorrTest.EacP2 35: [ OK ] AutocorrTest.EacP2 (13 ms) 35: [ RUN ] AutocorrTest.EacP3 35: [ OK ] AutocorrTest.EacP3 (2 ms) 35: [ RUN ] AutocorrTest.EacP4 35: [ OK ] AutocorrTest.EacP4 (7 ms) 35: [----------] 10 tests from AutocorrTest (65 ms total) 35: 35: [----------] 1 test from ManyAutocorrelationTest 35: [ RUN ] ManyAutocorrelationTest.Empty 35: [ OK ] ManyAutocorrelationTest.Empty (0 ms) 35: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 35: 35: [----------] Global test environment tear-down 35: [==========] 11 tests from 2 test cases ran. (67 ms total) 35: [ PASSED ] 11 tests. 35/52 Test #35: CorrelationsTest .................... Passed 0.07 sec test 36 Start 36: AnalysisDataUnitTests 36: Test command: /<>/build/basic-dp/bin/analysisdata-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/AnalysisDataUnitTests.xml" 36: Test timeout computed to be: 30 36: [==========] Running 69 tests from 14 test cases. 36: [----------] Global test environment set-up. 36: [----------] 3 tests from AnalysisDataInitializationTest 36: [ RUN ] AnalysisDataInitializationTest.BasicInitialization 36: [ OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms) 36: [ RUN ] AnalysisDataInitializationTest.ChecksMultiColumnModules 36: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) 36: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 36: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) 36: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) 36: 36: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = (anonymous namespace)::SimpleInputData 36: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 36: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames 36: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) 36: [ RUN ] AnalysisDataCommonTest/0.FullStorageWorks 36: [ OK ] AnalysisDataCommonTest/0.FullStorageWorks (0 ms) 36: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 36: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 36: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 36: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (1 ms) 36: [----------] 8 tests from AnalysisDataCommonTest/0 (3 ms total) 36: 36: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 36: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly 36: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames 36: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) 36: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks 36: [ OK ] AnalysisDataCommonTest/1.FullStorageWorks (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData 36: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 36: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 36: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (1 ms) 36: [----------] 8 tests from AnalysisDataCommonTest/1 (3 ms total) 36: 36: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 36: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly 36: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames 36: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 36: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks 36: [ OK ] AnalysisDataCommonTest/2.FullStorageWorks (1 ms) 36: [ RUN ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData 36: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 36: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 36: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) 36: [----------] 8 tests from AnalysisDataCommonTest/2 (3 ms total) 36: 36: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 36: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 36: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (1 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly 36: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames 36: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) 36: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks 36: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 36: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 36: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 36: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 36: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (1 ms) 36: [----------] 8 tests from AnalysisDataCommonTest/3 (4 ms total) 36: 36: [----------] 4 tests from AnalysisArrayDataTest 36: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly 36: [ OK ] AnalysisArrayDataTest.CallsModuleCorrectly (0 ms) 36: [ RUN ] AnalysisArrayDataTest.StorageWorks 36: [ OK ] AnalysisArrayDataTest.StorageWorks (0 ms) 36: [ RUN ] AnalysisArrayDataTest.CanSetXAxis 36: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 36: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 36: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) 36: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) 36: 36: [----------] 6 tests from AverageModuleTest 36: [ RUN ] AverageModuleTest.BasicTest 36: [ OK ] AverageModuleTest.BasicTest (1 ms) 36: [ RUN ] AverageModuleTest.HandlesMultipointData 36: [ OK ] AverageModuleTest.HandlesMultipointData (1 ms) 36: [ RUN ] AverageModuleTest.HandlesMultipleDataSets 36: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 36: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 36: [ OK ] AverageModuleTest.HandlesDataSetAveraging (1 ms) 36: [ RUN ] AverageModuleTest.CanCustomizeXAxis 36: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 36: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 36: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (1 ms) 36: [----------] 6 tests from AverageModuleTest (4 ms total) 36: 36: [----------] 2 tests from FrameAverageModuleTest 36: [ RUN ] FrameAverageModuleTest.BasicTest 36: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 36: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 36: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (1 ms) 36: [----------] 2 tests from FrameAverageModuleTest (1 ms total) 36: 36: [----------] 7 tests from AnalysisHistogramSettingsTest 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBins (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins (0 ms) 36: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange 36: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange (0 ms) 36: [----------] 7 tests from AnalysisHistogramSettingsTest (0 ms total) 36: 36: [----------] 2 tests from SimpleHistogramModuleTest 36: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly 36: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) 36: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 36: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 36: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) 36: 36: [----------] 3 tests from WeightedHistogramModuleTest 36: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly 36: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 36: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll 36: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) 36: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 36: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) 36: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) 36: 36: [----------] 3 tests from BinAverageModuleTest 36: [ RUN ] BinAverageModuleTest.ComputesCorrectly 36: [ OK ] BinAverageModuleTest.ComputesCorrectly (1 ms) 36: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 36: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 36: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 36: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (1 ms) 36: [----------] 3 tests from BinAverageModuleTest (2 ms total) 36: 36: [----------] 4 tests from AbstractAverageHistogramTest 36: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly 36: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (1 ms) 36: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 36: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (1 ms) 36: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth 36: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 36: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 36: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (1 ms) 36: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) 36: 36: [----------] 3 tests from LifetimeModuleTest 36: [ RUN ] LifetimeModuleTest.BasicTest 36: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 36: [ RUN ] LifetimeModuleTest.CumulativeTest 36: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 36: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 36: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (1 ms) 36: [----------] 3 tests from LifetimeModuleTest (2 ms total) 36: 36: [----------] Global test environment tear-down 36: [==========] 69 tests from 14 test cases ran. (30 ms total) 36: [ PASSED ] 69 tests. 36/52 Test #36: AnalysisDataUnitTests ............... Passed 0.04 sec test 37 Start 37: CoordinateIOTests 37: Test command: /<>/build/basic-dp/bin/coordinateio-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/CoordinateIOTests.xml" 37: Test timeout computed to be: 30 37: [==========] Running 64 tests from 19 test cases. 37: [----------] Global test environment set-up. 37: [----------] 1 test from OutputSelectorDeathTest 37: [ RUN ] OutputSelectorDeathTest.RejectsBadSelection 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) 37: [----------] 1 test from OutputSelectorDeathTest (4 ms total) 37: 37: [----------] 5 tests from TrajectoryFrameWriterTest 37: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) 37: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (3 ms) 37: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) 37: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (5 ms) 37: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 37: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) 37: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total) 37: 37: [----------] 5 tests from OutputAdapterContainer 37: [ RUN ] OutputAdapterContainer.MakeEmpty 37: [ OK ] OutputAdapterContainer.MakeEmpty (0 ms) 37: [ RUN ] OutputAdapterContainer.AddAdapter 37: [ OK ] OutputAdapterContainer.AddAdapter (0 ms) 37: [ RUN ] OutputAdapterContainer.RejectBadAdapter 37: [ OK ] OutputAdapterContainer.RejectBadAdapter (0 ms) 37: [ RUN ] OutputAdapterContainer.RejectDuplicateAdapter 37: [ OK ] OutputAdapterContainer.RejectDuplicateAdapter (0 ms) 37: [ RUN ] OutputAdapterContainer.AcceptMultipleAdapters 37: [ OK ] OutputAdapterContainer.AcceptMultipleAdapters (0 ms) 37: [----------] 5 tests from OutputAdapterContainer (0 ms total) 37: 37: [----------] 5 tests from FlagTest 37: [ RUN ] FlagTest.CanSetSimpleFlag 37: [ OK ] FlagTest.CanSetSimpleFlag (0 ms) 37: [ RUN ] FlagTest.CanAddNewBox 37: [ OK ] FlagTest.CanAddNewBox (0 ms) 37: [ RUN ] FlagTest.SetsImplicitPrecisionChange 37: [ OK ] FlagTest.SetsImplicitPrecisionChange (0 ms) 37: [ RUN ] FlagTest.SetsImplicitStartTimeChange 37: [ OK ] FlagTest.SetsImplicitStartTimeChange (0 ms) 37: [ RUN ] FlagTest.SetsImplicitTimeStepChange 37: [ OK ] FlagTest.SetsImplicitTimeStepChange (0 ms) 37: [----------] 5 tests from FlagTest (0 ms total) 37: 37: [----------] 5 tests from SetAtomsTest 37: [ RUN ] SetAtomsTest.RemovesExistingAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.RemovesExistingAtoms (3 ms) 37: [ RUN ] SetAtomsTest.AddsNewAtoms 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.AddsNewAtoms (3 ms) 37: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (2 ms) 37: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (3 ms) 37: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (3 ms) 37: [----------] 5 tests from SetAtomsTest (14 ms total) 37: 37: [----------] 2 tests from SetBothTimeTest 37: [ RUN ] SetBothTimeTest.StartTimeZeroWorks 37: [ OK ] SetBothTimeTest.StartTimeZeroWorks (0 ms) 37: [ RUN ] SetBothTimeTest.SetStartTimeNonZeroWorks 37: [ OK ] SetBothTimeTest.SetStartTimeNonZeroWorks (0 ms) 37: [----------] 2 tests from SetBothTimeTest (0 ms total) 37: 37: [----------] 2 tests from SetStartTimeTest 37: [ RUN ] SetStartTimeTest.WorksWithNonZeroStart 37: [ OK ] SetStartTimeTest.WorksWithNonZeroStart (0 ms) 37: [ RUN ] SetStartTimeTest.WorksWithZeroStart 37: [ OK ] SetStartTimeTest.WorksWithZeroStart (0 ms) 37: [----------] 2 tests from SetStartTimeTest (0 ms total) 37: 37: [----------] 1 test from SetTimeStepTest 37: [ RUN ] SetTimeStepTest.SetTimeStepWorks 37: [ OK ] SetTimeStepTest.SetTimeStepWorks (0 ms) 37: [----------] 1 test from SetTimeStepTest (0 ms total) 37: 37: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (3 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (3 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (3 ms) 37: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) 37: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (15 ms total) 37: 37: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 37: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) 37: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (3 ms) 37: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (2 ms) 37: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (7 ms total) 37: 37: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 37: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 37: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 (0 ms) 37: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 37: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/1 (0 ms) 37: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 37: [ OK ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/2 (0 ms) 37: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles (0 ms total) 37: 37: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles 37: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (5 ms) 37: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (5 ms) 37: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (5 ms) 37: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (5 ms) 37: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (20 ms total) 37: 37: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 37: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (3 ms) 37: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (2 ms) 37: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (3 ms) 37: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (8 ms total) 37: 37: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 37: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 37: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 (0 ms) 37: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 37: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/1 (0 ms) 37: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 37: [ OK ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/2 (0 ms) 37: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles (0 ms total) 37: 37: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles 37: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (3 ms) 37: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (2 ms) 37: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (5 ms total) 37: 37: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 37: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 37: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 (0 ms) 37: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 37: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/1 (0 ms) 37: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 37: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/2 (0 ms) 37: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 37: [ OK ] ModuleUnSupported/SetForceUnSupportedFiles.Works/3 (0 ms) 37: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles (0 ms total) 37: 37: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles 37: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (3 ms) 37: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (2 ms) 37: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (5 ms total) 37: 37: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 37: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 37: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 (0 ms) 37: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 37: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/1 (0 ms) 37: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 37: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/2 (0 ms) 37: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 37: [ OK ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/3 (0 ms) 37: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles (0 ms total) 37: 37: [----------] 4 tests from ModuleSupported/NoOptionalOutput 37: [ RUN ] ModuleSupported/NoOptionalOutput.Works/0 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (3 ms) 37: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (2 ms) 37: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (2 ms) 37: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 37: 37: WARNING: Masses and atomic (Van der Waals) radii will be guessed 37: based on residue and atom names, since they could not be 37: definitively assigned from the information in your input 37: files. These guessed numbers might deviate from the mass 37: and radius of the atom type. Please check the output 37: files if necessary. 37: 37: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (2 ms) 37: [----------] 4 tests from ModuleSupported/NoOptionalOutput (10 ms total) 37: 37: [----------] Global test environment tear-down 37: [==========] 64 tests from 19 test cases ran. (100 ms total) 37: [ PASSED ] 64 tests. 37/52 Test #37: CoordinateIOTests ................... Passed 0.11 sec test 38 Start 38: TrajectoryAnalysisUnitTests 38: Test command: /<>/build/basic-dp/bin/trajectoryanalysis-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/TrajectoryAnalysisUnitTests.xml" 38: Test timeout computed to be: 30 38: [==========] Running 80 tests from 16 test cases. 38: [----------] Global test environment set-up. 38: [----------] 5 tests from ClustsizeTest 38: [ RUN ] ClustsizeTest.NoMolDefaultCutoff 38: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 38: There is one group in the index 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 24 38: cmid: 2, cmax: 4, max_size: 6 38: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 38: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 38: [ RUN ] ClustsizeTest.NoMolShortCutoff 38: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 38: There is one group in the index 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 24 38: cmid: 1, cmax: 6, max_size: 6 38: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 38: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 38: [ RUN ] ClustsizeTest.MolDefaultCutoff 38: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 8 38: cmid: 2, cmax: 4, max_size: 2 38: 50%100%cmid: 2, cmax: 6, max_size: 2 38: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) 38: [ RUN ] ClustsizeTest.MolShortCutoff 38: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 8 38: cmid: 1, cmax: 6, max_size: 2 38: 50%100%cmid: 2, cmax: 6, max_size: 2 38: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 38: [ RUN ] ClustsizeTest.MolCSize 38: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Total number of atoms in clusters = 8 38: cmid: 2, cmax: 4, max_size: 2 38: 50%100%cmid: 2, cmax: 6, max_size: 2 38: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) 38: [----------] 5 tests from ClustsizeTest (6 ms total) 38: 38: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 38: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp 38: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 38: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 38: Reading frames from gro file 'Test system', 8 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) 38: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 38: Reading frames from gro file 'Test system', 8 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 38: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 38: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) 38: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (3 ms total) 38: 38: [----------] 11 tests from AngleModuleTest 38: [ RUN ] AngleModuleTest.ComputesSimpleAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 38: [ RUN ] AngleModuleTest.ComputesDihedrals 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) 38: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) 38: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 38: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) 38: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) 38: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 38: Reading frames from gro file 'Test system for different angles', 33 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 38: [ RUN ] AngleModuleTest.ComputesMultipleAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) 38: [ RUN ] AngleModuleTest.HandlesDynamicSelections 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) 38: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) 38: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) 38: [----------] 11 tests from AngleModuleTest (19 ms total) 38: 38: [----------] 4 tests from ConvertTrjModuleTest 38: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (7 ms) 38: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) 38: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 38: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 38: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) 38: [----------] 4 tests from ConvertTrjModuleTest (15 ms total) 38: 38: [----------] 3 tests from DistanceModuleTest 38: [ RUN ] DistanceModuleTest.ComputesDistances 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: atomname S1 S2: 38: Number of samples: 5 38: Average distance: 1.43246 nm 38: Standard deviation: 0.96700 nm 38: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 38: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: atomname S1 S2: 38: Number of samples: 5 38: Average distance: 1.43246 nm 38: Standard deviation: 0.96700 nm 38: resindex 1 to 4 and atomname CB merge resindex 2 to 5 and atomname CB: 38: Number of samples: 4 38: Average distance: 1.81066 nm 38: Standard deviation: 0.79289 nm 38: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 38: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: atomname S1 S2 and res_cog x < 2.8: 38: Number of samples: 3 38: Average distance: 1.72076 nm 38: Standard deviation: 1.24839 nm 38: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 38: [----------] 3 tests from DistanceModuleTest (7 ms total) 38: 38: [----------] 2 tests from ExtractClusterModuleTest 38: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms 38: trr version: GMX_trn_file (single precision) 38: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 38: Analyzed 26 frames, last time 0.050 38: There are 8 clusters containing 26 structures, highest framenr is 25 38: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) 38: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 38: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 38: Analyzed 26 frames, last time 0.050 38: There are 8 clusters containing 26 structures, highest framenr is 25 38: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) 38: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) 38: 38: [----------] 2 tests from FreeVolumeModuleTest 38: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for CO2-RM. Set to zero. 38: Could not determine VDW radius for 40 particles. These were set to zero. 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: cutoff = 0.18 nm 38: probe_radius = 0 nm 38: seed = 13 38: ninsert = 1000 probes per nm^3 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David 38: van der Spoel and Luciano T. Costa 38: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 38: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 38: Environ. Sci. Technol. 47 (2013) pp. 7421-7429 38: -------- -------- --- Thank You --- -------- -------- 38: 38: Free volume 38.02 +/- 0.00 % 38: Total volume 68.92 +/- 0.00 nm^3 38: Number of molecules 340 total mass 63491.38 Dalton 38: Average molar mass: 186.74 Dalton 38: Density rho: 1529.71 +/- 0.00 nm^3 38: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 38: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 38: Fractional free volume 0.194 +/- 0.000 38: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (62 ms) 38: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: Reading file /<>/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: cutoff = 0.18 nm 38: probe_radius = 0 nm 38: seed = 17 38: ninsert = 1000 probes per nm^3 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Tuanan C. Lourenco and Mariny F. C. Coelho and Teodorico C. Ramalho and David 38: van der Spoel and Luciano T. Costa 38: Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium 38: Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View 38: Environ. Sci. Technol. 47 (2013) pp. 7421-7429 38: -------- -------- --- Thank You --- -------- -------- 38: 38: Free volume 38.48 +/- 0.00 % 38: Total volume 68.92 +/- 0.00 nm^3 38: Number of molecules 340 total mass 63491.38 Dalton 38: Average molar mass: 186.74 Dalton 38: Density rho: 1529.71 +/- 0.00 nm^3 38: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 38: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 38: Fractional free volume 0.200 +/- 0.000 38: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (62 ms) 38: [----------] 2 tests from FreeVolumeModuleTest (124 ms total) 38: 38: [----------] 7 tests from PairDistanceModuleTest 38: [ RUN ] PairDistanceModuleTest.ComputesAllDistances 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (2 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (2 ms) 38: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (2 ms) 38: [----------] 7 tests from PairDistanceModuleTest (12 ms total) 38: 38: [----------] 5 tests from RdfModuleTest 38: [ RUN ] RdfModuleTest.BasicTest 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] RdfModuleTest.BasicTest (15 ms) 38: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 38: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 38: Reading frame 0 time 0.000 Last frame 0 time 0.000 38: Analyzed 1 frames, last time 0.000 38: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 38: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (16 ms) 38: [ RUN ] RdfModuleTest.CalculatesSurf 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] RdfModuleTest.CalculatesSurf (10 ms) 38: [ RUN ] RdfModuleTest.CalculatesXY 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] RdfModuleTest.CalculatesXY (17 ms) 38: [----------] 5 tests from RdfModuleTest (68 ms total) 38: 38: [----------] 5 tests from SasaModuleTest 38: [ RUN ] SasaModuleTest.BasicTest 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.BasicTest (8 ms) 38: [ RUN ] SasaModuleTest.HandlesSelectedResidues 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.HandlesSelectedResidues (5 ms) 38: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (4 ms) 38: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (6 ms) 38: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: Frank Eisenhaber and Philip Lijnzaad and Patrick Argos and Chris Sander and 38: Michael Scharf 38: The Double Cube Lattice Method: Efficient Approaches to Numerical Integration 38: of Surface Area and Volume and to Dot Surface Contouring of Molecular 38: Assemblies 38: J. Comp. Chem. 16 (1995) pp. 273-284 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: NOTE: From version 5.0 trajectoryanalysis-test uses the Van der Waals radii 38: from the source below. This means the results may be different 38: compared to previous GROMACS versions. 38: 38: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ 38: A. Bondi 38: van der Waals Volumes and Radii 38: J. Phys. Chem. 68 (1964) pp. 441-451 38: -------- -------- --- Thank You --- -------- -------- 38: 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (6 ms) 38: [----------] 5 tests from SasaModuleTest (29 ms total) 38: 38: [----------] 8 tests from SelectModuleTest 38: [ RUN ] SelectModuleTest.BasicTest 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.BasicTest (3 ms) 38: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) 38: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 38: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (3 ms) 38: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (2 ms) 38: [ RUN ] SelectModuleTest.NormalizesSizes 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 38: [ RUN ] SelectModuleTest.WritesResidueNumbers 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.WritesResidueNumbers (2 ms) 38: [ RUN ] SelectModuleTest.WritesResidueIndices 38: 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Analyzed topology coordinates 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] SelectModuleTest.WritesResidueIndices (2 ms) 38: [----------] 8 tests from SelectModuleTest (17 ms total) 38: 38: [----------] 10 tests from SurfaceAreaTest 38: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 38: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 38: [ RUN ] SurfaceAreaTest.ComputesTwoPoints 38: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 38: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 38: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) 38: [ RUN ] SurfaceAreaTest.SurfacePoints12 38: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 38: [ RUN ] SurfaceAreaTest.SurfacePoints32 38: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 38: [ RUN ] SurfaceAreaTest.SurfacePoints42 38: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 38: [ RUN ] SurfaceAreaTest.SurfacePoints122 38: [ OK ] SurfaceAreaTest.SurfacePoints122 (1 ms) 38: [ RUN ] SurfaceAreaTest.Computes100Points 38: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 38: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC 38: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 38: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 38: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (2 ms) 38: [----------] 10 tests from SurfaceAreaTest (6 ms total) 38: 38: [----------] 4 tests from TopologyInformation 38: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile 38: [ OK ] TopologyInformation.CantWorkWithoutReadingAFile (0 ms) 38: [ RUN ] TopologyInformation.WorksWithGroFile 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TopologyInformation.WorksWithGroFile (2 ms) 38: [ RUN ] TopologyInformation.WorksWithPdbFile 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TopologyInformation.WorksWithPdbFile (3 ms) 38: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 38: 38: NOTE 1 [file /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 38: For a correct single-point energy evaluation with nsteps = 0, use 38: continuation = yes to avoid constraining the input coordinates. 38: 38: Setting the LD random seed to 1732784052 38: Generated 330891 of the 330891 non-bonded parameter combinations 38: Generating 1-4 interactions: fudge = 0.5 38: Generated 330891 of the 330891 1-4 parameter combinations 38: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 38: 38: NOTE 2 [file lysozyme.top, line 1465]: 38: System has non-zero total charge: 2.000000 38: Total charge should normally be an integer. See 38: http://www.gromacs.org/Documentation/Floating_Point_Arithmetic 38: for discussion on how close it should be to an integer. 38: 38: 38: 38: Number of degrees of freedom in T-Coupling group rest is 465.00 38: 38: NOTE 3 [file /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 38: NVE simulation with an initial temperature of zero: will use a Verlet 38: buffer of 10%. Check your energy drift! 38: 38: 38: NOTE 4 [file /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: 38: You are using a plain Coulomb cut-off, which might produce artifacts. 38: You might want to consider using PME electrostatics. 38: 38: 38: 38: There were 4 notes 38: Reading file /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 38: Reading file /<>/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 38: Analysing residue names: 38: There are: 10 Protein residues 38: Analysing Protein... 38: This run will generate roughly 0 Mb of data 38: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (404 ms) 38: [----------] 4 tests from TopologyInformation (409 ms total) 38: 38: [----------] 4 tests from TrajectoryModuleTest 38: [ RUN ] TrajectoryModuleTest.BasicTest 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) 38: [ RUN ] TrajectoryModuleTest.PlotsXOnly 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryModuleTest.PlotsXOnly (2 ms) 38: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) 38: [ RUN ] TrajectoryModuleTest.HandlesNoForces 38: Reading frames from gro file 'Test system', 15 atoms. 38: Reading frame 0 time 0.000 38: WARNING: If there are molecules in the input trajectory file 38: that are broken across periodic boundaries, they 38: cannot be made whole (or treated as whole) without 38: you providing a run input file. 38: 38: Reading frame 1 time 0.000 Last frame 1 time 0.000 38: Analyzed 2 frames, last time 0.000 38: 38: WARNING: Masses and atomic (Van der Waals) radii will be guessed 38: based on residue and atom names, since they could not be 38: definitively assigned from the information in your input 38: files. These guessed numbers might deviate from the mass 38: and radius of the atom type. Please check the output 38: files if necessary. 38: 38: [ OK ] TrajectoryModuleTest.HandlesNoForces (2 ms) 38: [----------] 4 tests from TrajectoryModuleTest (8 ms total) 38: 38: [----------] 5 tests from UnionFinderTest 38: [ RUN ] UnionFinderTest.WorksEmpty 38: [ OK ] UnionFinderTest.WorksEmpty (0 ms) 38: [ RUN ] UnionFinderTest.BasicMerges 38: [ OK ] UnionFinderTest.BasicMerges (0 ms) 38: [ RUN ] UnionFinderTest.LargerMerges 38: [ OK ] UnionFinderTest.LargerMerges (0 ms) 38: [ RUN ] UnionFinderTest.LongRightMerge 38: [ OK ] UnionFinderTest.LongRightMerge (0 ms) 38: [ RUN ] UnionFinderTest.LongLeftMerge 38: [ OK ] UnionFinderTest.LongLeftMerge (0 ms) 38: [----------] 5 tests from UnionFinderTest (0 ms total) 38: 38: [----------] 1 test from MappedUnionFinderTest 38: [ RUN ] MappedUnionFinderTest.BasicMerges 38: [ OK ] MappedUnionFinderTest.BasicMerges (0 ms) 38: [----------] 1 test from MappedUnionFinderTest (0 ms total) 38: 38: [----------] Global test environment tear-down 38: [==========] 80 tests from 16 test cases ran. (725 ms total) 38: [ PASSED ] 80 tests. 38/52 Test #38: TrajectoryAnalysisUnitTests ......... Passed 0.74 sec test 39 Start 39: EnergyAnalysisUnitTests 39: Test command: /<>/build/basic-dp/bin/energyanalysis-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/EnergyAnalysisUnitTests.xml" 39: Test timeout computed to be: 30 39: [==========] Running 7 tests from 4 test cases. 39: [----------] Global test environment set-up. 39: [----------] 1 test from DhdlTest 39: [ RUN ] DhdlTest.ExtractDhdl 39: Opened /<>/src/gromacs/energyanalysis/tests/dhdl.edr as double precision energy file 39: Reading file /<>/src/gromacs/energyanalysis/tests/dhdl.tpr, VERSION 2016-dev-20160810-e3ded7f (double precision) 39: Note: file tpx version 110, software tpx version 119 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Reading energy frame 6 time 0.060 Reading energy frame 7 time 0.070 Reading energy frame 8 time 0.080 Reading energy frame 9 time 0.090 Reading energy frame 10 time 0.100 Reading energy frame 11 time 0.110 Reading energy frame 12 time 0.120 Reading energy frame 13 time 0.130 Reading energy frame 14 time 0.140 Reading energy frame 15 time 0.150 Reading energy frame 16 time 0.160 Reading energy frame 17 time 0.170 Reading energy frame 18 time 0.180 Reading energy frame 19 time 0.190 Reading energy frame 20 time 0.200 Reading energy frame 30 time 0.300 Reading energy frame 40 time 0.400 Reading energy frame 50 time 0.500 Reading energy frame 60 time 0.600 Reading energy frame 70 time 0.700 Reading energy frame 80 time 0.800 Reading energy frame 90 time 0.900 Reading energy frame 100 time 1.000 Last energy frame read 100 time 1.000 39: 39: 39: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /<>/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg 39: [ OK ] DhdlTest.ExtractDhdl (6 ms) 39: [----------] 1 test from DhdlTest (6 ms total) 39: 39: [----------] 1 test from OriresTest 39: [ RUN ] OriresTest.ExtractOrires 39: Opened /<>/src/gromacs/energyanalysis/tests/orires.edr as single precision energy file 39: Reading file /<>/src/gromacs/energyanalysis/tests/orires.tpr, VERSION 2017-dev-20170725-fea8651 (single precision) 39: Note: file tpx version 111, software tpx version 119 39: Found 7 orientation restraints with 1 experimentsSelect the orientation restraint labels you want (-1 is all) 39: End your selection with 0 39: Selecting all 7 orientation restraints 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 39: [ OK ] OriresTest.ExtractOrires (7 ms) 39: [----------] 1 test from OriresTest (7 ms total) 39: 39: [----------] 3 tests from EnergyTest 39: [ RUN ] EnergyTest.ExtractEnergy 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: 39: Select the terms you want from the following list by 39: selecting either (part of) the name or the number or a combination. 39: End your selection with an empty line or a zero. 39: ------------------------------------------------------------------- 39: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 39: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 39: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 39: 13 Box-Z 14 Volume 15 Density 16 pV 39: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 39: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 39: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 39: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 39: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 39: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 39: 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 39: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 39: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 39: [ OK ] EnergyTest.ExtractEnergy (2 ms) 39: [ RUN ] EnergyTest.ExtractEnergyByNumber 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: 39: Select the terms you want from the following list by 39: selecting either (part of) the name or the number or a combination. 39: End your selection with an empty line or a zero. 39: ------------------------------------------------------------------- 39: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 39: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 39: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 39: 13 Box-Z 14 Volume 15 Density 16 pV 39: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 39: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 39: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 39: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 39: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 39: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 39: 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 3 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 39: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 39: Pres. DC -268.49 3 8.52175 13.2804 (bar) 39: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) 39: [ RUN ] EnergyTest.ExtractEnergyMixed 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: 39: Select the terms you want from the following list by 39: selecting either (part of) the name or the number or a combination. 39: End your selection with an empty line or a zero. 39: ------------------------------------------------------------------- 39: 1 LJ-(SR) 2 Disper.-corr. 3 Coulomb-(SR) 4 Coul.-recip. 39: 5 Potential 6 Kinetic-En. 7 Total-Energy 8 Temperature 39: 9 Pres.-DC 10 Pressure 11 Box-X 12 Box-Y 39: 13 Box-Z 14 Volume 15 Density 16 pV 39: 17 Enthalpy 18 Vir-XX 19 Vir-XY 20 Vir-XZ 39: 21 Vir-YX 22 Vir-YY 23 Vir-YZ 24 Vir-ZX 39: 25 Vir-ZY 26 Vir-ZZ 27 Pres-XX 28 Pres-XY 39: 29 Pres-XZ 30 Pres-YX 31 Pres-YY 32 Pres-YZ 39: 33 Pres-ZX 34 Pres-ZY 35 Pres-ZZ 36 #Surf*SurfTen 39: 37 Box-Vel-XX 38 Box-Vel-YY 39 Box-Vel-ZZ 40 T-System 39: 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 4 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) 39: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 39: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 39: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 39: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) 39: [----------] 3 tests from EnergyTest (6 ms total) 39: 39: [----------] 2 tests from ViscosityTest 39: [ RUN ] ViscosityTest.EinsteinViscosity 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Pres-XX 20.2092 65 717.193 185.978 (bar) 39: Pres-XY -47.7351 39 372.522 207.456 (bar) 39: Pres-XZ 11.477 31 379.79 6.80818 (bar) 39: Pres-YX -47.7106 39 372.525 207.5 (bar) 39: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 39: Pres-YZ -41.3534 45 401.216 114.663 (bar) 39: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 39: Pres-ZY -41.3119 45 401.196 114.743 (bar) 39: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 39: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 39: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 39: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 39: [ OK ] ViscosityTest.EinsteinViscosity (50 ms) 39: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 39: Opened /<>/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 39: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 39: 39: Statistics over 5001 steps [ 0.0000 through 10.0000 ps ], 12 data sets 39: All statistics are over 5001 points 39: 39: Energy Average Err.Est. RMSD Tot-Drift 39: ------------------------------------------------------------------------------- 39: Pres-XX 20.2092 65 717.193 185.978 (bar) 39: Pres-XY -47.7351 39 372.522 207.456 (bar) 39: Pres-XZ 11.477 31 379.79 6.80818 (bar) 39: Pres-YX -47.7106 39 372.525 207.5 (bar) 39: Pres-YY 38.9241 40 803.899 -27.1505 (bar) 39: Pres-YZ -41.3534 45 401.216 114.663 (bar) 39: Pres-ZX 11.5238 31 379.804 6.91707 (bar) 39: Pres-ZY -41.3119 45 401.196 114.743 (bar) 39: Pres-ZZ -43.1021 63 748.522 -173.491 (bar) 39: Temperature 300.001 0.02 5.8425 -0.0130558 (K) 39: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) 39: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 39: [ OK ] ViscosityTest.EinsteinViscosityIntegral (37 ms) 39: [----------] 2 tests from ViscosityTest (87 ms total) 39: 39: [----------] Global test environment tear-down 39: [==========] 7 tests from 4 test cases ran. (106 ms total) 39: [ PASSED ] 7 tests. 39/52 Test #39: EnergyAnalysisUnitTests ............. Passed 0.11 sec test 40 Start 40: ToolUnitTests 40: Test command: /<>/build/basic-dp/bin/tool-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/ToolUnitTests.xml" 40: Test timeout computed to be: 30 40: [==========] Running 18 tests from 4 test cases. 40: [----------] Global test environment set-up. 40: [----------] 2 tests from DumpTest 40: 40: NOTE 1 [file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 40: For a correct single-point energy evaluation with nsteps = 0, use 40: continuation = yes to avoid constraining the input coordinates. 40: 40: Setting the LD random seed to -776165983 40: Generated 330891 of the 330891 non-bonded parameter combinations 40: Generating 1-4 interactions: fudge = 0.5 40: Generated 330891 of the 330891 1-4 parameter combinations 40: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 40: 40: NOTE 2 [file lysozyme.top, line 1465]: 40: System has non-zero total charge: 2.000000 40: Total charge should normally be an integer. See 40: http://www.gromacs.org/Documentation/Floating_Point_Arithmetic 40: for discussion on how close it should be to an integer. 40: 40: 40: 40: Number of degrees of freedom in T-Coupling group rest is 465.00 40: 40: NOTE 3 [file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 40: NVE simulation with an initial temperature of zero: will use a Verlet 40: buffer of 10%. Check your energy drift! 40: 40: 40: NOTE 4 [file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.mdp]: 40: You are using a plain Coulomb cut-off, which might produce artifacts. 40: You might want to consider using PME electrostatics. 40: 40: 40: 40: There were 4 notes 40: Analysing residue names: 40: There are: 10 Protein residues 40: Analysing Protein... 40: This run will generate roughly 0 Mb of data 40: [ RUN ] DumpTest.WorksWithTpr 40: Reading file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 40: Reading file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 40: /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr: 40: inputrec: 40: integrator = md 40: tinit = 0 40: dt = 0.001 40: nsteps = 0 40: init-step = 0 40: simulation-part = 1 40: comm-mode = Linear 40: nstcomm = 100 40: bd-fric = 0 40: ld-seed = -776165983 40: emtol = 10 40: emstep = 0.01 40: niter = 20 40: fcstep = 0 40: nstcgsteep = 1000 40: nbfgscorr = 10 40: rtpi = 0.05 40: nstxout = 0 40: nstvout = 0 40: nstfout = 0 40: nstlog = 1000 40: nstcalcenergy = 100 40: nstenergy = 1000 40: nstxout-compressed = 0 40: compressed-x-precision = 1000 40: cutoff-scheme = Verlet 40: nstlist = 10 40: pbc = xyz 40: periodic-molecules = false 40: verlet-buffer-tolerance = -1 40: rlist = 1.1 40: coulombtype = Cut-off 40: coulomb-modifier = Potential-shift 40: rcoulomb-switch = 0 40: rcoulomb = 1 40: epsilon-r = 1 40: epsilon-rf = inf 40: vdw-type = Cut-off 40: vdw-modifier = Potential-shift 40: rvdw-switch = 0 40: rvdw = 1 40: DispCorr = No 40: table-extension = 1 40: fourierspacing = 0.12 40: fourier-nx = 0 40: fourier-ny = 0 40: fourier-nz = 0 40: pme-order = 4 40: ewald-rtol = 1e-05 40: ewald-rtol-lj = 0.001 40: lj-pme-comb-rule = Geometric 40: ewald-geometry = 0 40: epsilon-surface = 0 40: tcoupl = No 40: nsttcouple = -1 40: nh-chain-length = 0 40: print-nose-hoover-chain-variables = false 40: pcoupl = No 40: pcoupltype = Isotropic 40: nstpcouple = -1 40: tau-p = 1 40: compressibility (3x3): 40: compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: ref-p (3x3): 40: ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: refcoord-scaling = No 40: posres-com (3): 40: posres-com[0]= 0.00000e+00 40: posres-com[1]= 0.00000e+00 40: posres-com[2]= 0.00000e+00 40: posres-comB (3): 40: posres-comB[0]= 0.00000e+00 40: posres-comB[1]= 0.00000e+00 40: posres-comB[2]= 0.00000e+00 40: QMMM = false 40: QMconstraints = 0 40: QMMMscheme = 0 40: MMChargeScaleFactor = 1 40: qm-opts: 40: ngQM = 0 40: constraint-algorithm = Lincs 40: continuation = false 40: Shake-SOR = false 40: shake-tol = 0.0001 40: lincs-order = 4 40: lincs-iter = 1 40: lincs-warnangle = 30 40: nwall = 0 40: wall-type = 9-3 40: wall-r-linpot = -1 40: wall-atomtype[0] = -1 40: wall-atomtype[1] = -1 40: wall-density[0] = 0 40: wall-density[1] = 0 40: wall-ewald-zfac = 3 40: pull = false 40: awh = false 40: rotation = false 40: interactiveMD = false 40: disre = No 40: disre-weighting = Conservative 40: disre-mixed = false 40: dr-fc = 1000 40: dr-tau = 0 40: nstdisreout = 100 40: orire-fc = 0 40: orire-tau = 0 40: nstorireout = 100 40: free-energy = no 40: cos-acceleration = 0 40: deform (3x3): 40: deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: simulated-tempering = false 40: swapcoords = no 40: userint1 = 0 40: userint2 = 0 40: userint3 = 0 40: userint4 = 0 40: userreal1 = 0 40: userreal2 = 0 40: userreal3 = 0 40: userreal4 = 0 40: applied-forces: 40: electric-field: 40: x: 40: E0 = 0 40: omega = 0 40: t0 = 0 40: sigma = 0 40: y: 40: E0 = 0 40: omega = 0 40: t0 = 0 40: sigma = 0 40: z: 40: E0 = 0 40: omega = 0 40: t0 = 0 40: sigma = 0 40: density-guided-simulation: 40: active = false 40: group = protein 40: similarity-measure = inner-product 40: atom-spreading-weight = unity 40: force-constant = 1e+09 40: gaussian-transform-spreading-width = 0.2 40: gaussian-transform-spreading-range-in-multiples-of-width = 4 40: reference-density-filename = reference.mrc 40: nst = 1 40: normalize-densities = true 40: adaptive-force-scaling = false 40: adaptive-force-scaling-time-constant = 4 40: grpopts: 40: nrdf: 465 40: ref-t: 0 40: tau-t: 0 40: annealing: No 40: annealing-npoints: 0 40: acc: 0 0 0 40: nfreeze: N N N 40: energygrp-flags[ 0]: 0 40: header: 40: bIr = present 40: bBox = present 40: bTop = present 40: bX = present 40: bV = present 40: bF = not present 40: natoms = 156 40: lambda = 0.000000e+00 40: buffer size = 70122 40: topology: 40: name="First 10 residues from 1AKI" 40: #atoms = 156 40: #molblock = 1 40: molblock (0): 40: moltype = 0 "Protein_chain_B" 40: #molecules = 1 40: #posres_xA = 0 40: #posres_xB = 0 40: bIntermolecularInteractions = false 40: ffparams: 40: atnr=10 40: ntypes=212 40: functype[0]=LJ_SR, c6= 3.35274678e-03, c12= 3.95094442e-06 40: functype[1]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[2]=LJ_SR, c6= 2.60916961e-03, c12= 3.84022374e-06 40: functype[3]=LJ_SR, c6= 6.41072082e-04, c12= 3.43856290e-07 40: functype[4]=LJ_SR, c6= 4.04775915e-03, c12= 7.32754594e-06 40: functype[5]=LJ_SR, c6= 2.81521126e-03, c12= 2.50631820e-06 40: functype[6]=LJ_SR, c6= 2.80388560e-03, c12= 4.30621225e-06 40: functype[7]=LJ_SR, c6= 5.81477529e-04, c12= 2.82897505e-07 40: functype[8]=LJ_SR, c6= 6.03335344e-04, c12= 2.35915461e-07 40: functype[9]=LJ_SR, c6= 7.20490366e-03, c12= 1.15394674e-05 40: functype[10]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[11]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[12]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[13]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[14]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[15]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[16]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[17]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[18]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[19]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[20]=LJ_SR, c6= 2.60916961e-03, c12= 3.84022374e-06 40: functype[21]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[22]=LJ_SR, c6= 2.03050409e-03, c12= 3.73260587e-06 40: functype[23]=LJ_SR, c6= 4.98894161e-04, c12= 3.34220112e-07 40: functype[24]=LJ_SR, c6= 3.15004110e-03, c12= 7.12219987e-06 40: functype[25]=LJ_SR, c6= 2.19084952e-03, c12= 2.43608151e-06 40: functype[26]=LJ_SR, c6= 2.18203568e-03, 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functype[42]=LJ_SR, c6= 3.15004110e-03, c12= 7.12219987e-06 40: functype[43]=LJ_SR, c6= 7.73964023e-04, c12= 6.37726703e-07 40: functype[44]=LJ_SR, c6= 4.88684509e-03, c12= 1.35898974e-05 40: functype[45]=LJ_SR, c6= 3.39879445e-03, c12= 4.64829665e-06 40: functype[46]=LJ_SR, c6= 3.38512102e-03, c12= 7.98643684e-06 40: functype[47]=LJ_SR, c6= 7.02015733e-04, c12= 5.24670621e-07 40: functype[48]=LJ_SR, c6= 7.28404594e-04, c12= 4.37536244e-07 40: functype[49]=LJ_SR, c6= 8.69845432e-03, c12= 2.14014596e-05 40: functype[50]=LJ_SR, c6= 2.81521126e-03, c12= 2.50631820e-06 40: functype[51]=LJ_SR, c6= 0.00000000e+00, c12= 0.00000000e+00 40: functype[52]=LJ_SR, c6= 2.19084952e-03, c12= 2.43608151e-06 40: functype[53]=LJ_SR, c6= 5.38290978e-04, c12= 2.18128423e-07 40: functype[54]=LJ_SR, c6= 3.39879445e-03, c12= 4.64829665e-06 40: functype[55]=LJ_SR, c6= 2.36385715e-03, c12= 1.58990617e-06 40: functype[56]=LJ_SR, c6= 2.35434729e-03, c12= 2.73168564e-06 40: functype[57]=LJ_SR, c6= 4.88251036e-04, 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ctB= 2.92880e+02 40: functype[134]=ANGLES, thA= 1.18400e+02, ctA= 2.92880e+02, thB= 1.18400e+02, ctB= 2.92880e+02 40: functype[135]=ANGLES, thA= 1.23200e+02, ctA= 4.18400e+02, thB= 1.23200e+02, ctB= 4.18400e+02 40: functype[136]=ANGLES, thA= 1.08600e+02, ctA= 4.18400e+02, thB= 1.08600e+02, ctB= 4.18400e+02 40: functype[137]=ANGLES, thA= 9.60000e+01, ctA= 3.68192e+02, thB= 9.60000e+01, ctB= 3.68192e+02 40: functype[138]=ANGLES, thA= 1.17000e+02, ctA= 5.85760e+02, thB= 1.17000e+02, ctB= 5.85760e+02 40: functype[139]=ANGLES, thA= 1.26000e+02, ctA= 6.69440e+02, thB= 1.26000e+02, ctB= 6.69440e+02 40: functype[140]=PDIHS, phiA= 1.80000000e+02, cpA= 4.39320000e+01, phiB= 1.80000000e+02, cpB= 4.39320000e+01, mult=2 40: functype[141]=PDIHS, phiA= 1.80000000e+02, cpA= 4.18400000e+00, phiB= 1.80000000e+02, cpB= 4.18400000e+00, mult=2 40: functype[142]=PDIHS, phiA= 1.80000000e+02, cpA= 4.60240000e+00, phiB= 1.80000000e+02, cpB= 4.60240000e+00, mult=2 40: functype[143]=RBDIHS, rbcA[0]= 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rbcA[1]= 4.67562000e+00, rbcA[2]= 2.24262000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-6.91824000e+00, rbcB[1]= 4.67562000e+00, rbcB[2]= 2.24262000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[147]=RBDIHS, rbcA[0]= 9.70690000e-01, rbcA[1]= 2.91206000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.88275000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 9.70690000e-01, rbcB[1]= 2.91206000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.88275000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[148]=RBDIHS, rbcA[0]= 6.27600000e-01, rbcA[1]= 1.88280000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-2.51040000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 6.27600000e-01, rbcB[1]= 1.88280000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-2.51040000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[149]=RBDIHS, rbcA[0]=-1.58990000e-01, rbcA[1]=-4.76980000e-01, rbcA[2]= 0.00000000e+00, rbcA[3]= 6.35960000e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.58990000e-01, rbcB[1]=-4.76980000e-01, rbcB[2]= 0.00000000e+00, rbcB[3]= 6.35960000e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[150]=RBDIHS, rbcA[0]= 1.03637600e+01, rbcA[1]=-6.60654000e+00, rbcA[2]=-1.04934700e+01, rbcA[3]= 6.73624000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.03637600e+01, rbcB[1]=-6.60654000e+00, rbcB[2]=-1.04934700e+01, rbcB[3]= 6.73624000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[151]=RBDIHS, rbcA[0]= 5.00825000e+00, rbcA[1]=-1.69870000e+00, rbcA[2]=-3.72380000e-01, rbcA[3]=-2.93716000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 5.00825000e+00, rbcB[1]=-1.69870000e+00, rbcB[2]=-3.72380000e-01, rbcB[3]=-2.93716000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[152]=RBDIHS, rbcA[0]= 2.92880000e+00, rbcA[1]=-1.46440000e+00, rbcA[2]= 2.09200000e-01, rbcA[3]=-1.67360000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 2.92880000e+00, rbcB[1]=-1.46440000e+00, rbcB[2]= 2.09200000e-01, rbcB[3]=-1.67360000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[153]=RBDIHS, rbcA[0]= 5.77183000e+00, rbcA[1]=-2.67148000e+00, rbcA[2]= 9.58140000e-01, rbcA[3]=-4.05848000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 5.77183000e+00, rbcB[1]=-2.67148000e+00, rbcB[2]= 9.58140000e-01, rbcB[3]=-4.05848000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[154]=RBDIHS, rbcA[0]= 8.03330000e-01, rbcA[1]= 2.40999000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.21331000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 8.03330000e-01, rbcB[1]= 2.40999000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.21331000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[155]=RBDIHS, rbcA[0]= 2.05016000e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.05016000e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 2.05016000e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.05016000e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[156]=RBDIHS, rbcA[0]= 3.02879800e+01, rbcA[1]=-4.81160000e+00, rbcA[2]=-2.54763800e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.02879800e+01, rbcB[1]=-4.81160000e+00, rbcB[2]=-2.54763800e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[157]=RBDIHS, rbcA[0]= 2.54763800e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-2.54763800e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 2.54763800e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-2.54763800e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[158]=RBDIHS, rbcA[0]= 1.57025500e+01, rbcA[1]= 3.17565600e+01, rbcA[2]=-3.66936000e+00, rbcA[3]=-4.37897500e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.57025500e+01, rbcB[1]= 3.17565600e+01, rbcB[2]=-3.66936000e+00, rbcB[3]=-4.37897500e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[159]=RBDIHS, rbcA[0]=-1.03574900e+01, rbcA[1]=-2.95871600e+01, rbcA[2]=-1.16734000e+00, rbcA[3]= 4.11119900e+01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.03574900e+01, rbcB[1]=-2.95871600e+01, rbcB[2]=-1.16734000e+00, rbcB[3]= 4.11119900e+01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[160]=RBDIHS, rbcA[0]= 4.50199000e+00, rbcA[1]= 7.82410000e-01, rbcA[2]=-1.60247000e+00, rbcA[3]=-3.68192000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 4.50199000e+00, rbcB[1]= 7.82410000e-01, rbcB[2]=-1.60247000e+00, rbcB[3]=-3.68192000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[161]=RBDIHS, rbcA[0]= 4.22590000e-01, rbcA[1]= 2.70705000e+00, rbcA[2]=-3.12964000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 4.22590000e-01, rbcB[1]= 2.70705000e+00, rbcB[2]=-3.12964000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[162]=RBDIHS, rbcA[0]=-7.65670000e-01, rbcA[1]= 2.70705000e+00, rbcA[2]= 4.02501000e+00, rbcA[3]=-5.96639000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-7.65670000e-01, rbcB[1]= 2.70705000e+00, rbcB[2]= 4.02501000e+00, rbcB[3]=-5.96639000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[163]=RBDIHS, rbcA[0]= 9.66500000e-01, rbcA[1]= 2.89951000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.86601000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 9.66500000e-01, rbcB[1]= 2.89951000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.86601000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[164]=RBDIHS, rbcA[0]=-4.23421000e+00, rbcA[1]= 7.22159000e+00, rbcA[2]= 1.90790000e+00, rbcA[3]=-4.89528000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-4.23421000e+00, rbcB[1]= 7.22159000e+00, rbcB[2]= 1.90790000e+00, rbcB[3]=-4.89528000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[165]=RBDIHS, rbcA[0]= 3.03340000e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.03340000e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.03340000e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.03340000e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[166]=RBDIHS, rbcA[0]= 1.02319700e+01, rbcA[1]= 3.52083000e+00, rbcA[2]=-3.97899000e+00, rbcA[3]=-9.77382000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.02319700e+01, rbcB[1]= 3.52083000e+00, rbcB[2]=-3.97899000e+00, rbcB[3]=-9.77382000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[167]=RBDIHS, rbcA[0]= 5.49778000e+00, rbcA[1]= 1.41838000e+00, rbcA[2]=-6.91615000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 5.49778000e+00, rbcB[1]= 1.41838000e+00, rbcB[2]=-6.91615000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[168]=RBDIHS, rbcA[0]=-1.21755000e+00, rbcA[1]=-3.65264000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 4.87018000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.21755000e+00, rbcB[1]=-3.65264000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 4.87018000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[169]=RBDIHS, rbcA[0]=-1.26775000e+00, rbcA[1]= 3.02085000e+00, rbcA[2]= 1.74473000e+00, rbcA[3]=-3.49782000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.26775000e+00, rbcB[1]= 3.02085000e+00, rbcB[2]= 1.74473000e+00, rbcB[3]=-3.49782000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[170]=RBDIHS, rbcA[0]= 3.80117000e+00, rbcA[1]=-6.95172000e+00, rbcA[2]=-1.01671000e+00, rbcA[3]= 4.16726000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.80117000e+00, rbcB[1]=-6.95172000e+00, rbcB[2]=-1.01671000e+00, rbcB[3]= 4.16726000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[171]=RBDIHS, rbcA[0]= 3.70280000e-01, rbcA[1]= 1.11086000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-1.48114000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.70280000e-01, rbcB[1]= 1.11086000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-1.48114000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[172]=RBDIHS, rbcA[0]= 3.32042200e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.32042200e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.32042200e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.32042200e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[173]=RBDIHS, rbcA[0]= 1.63176000e+01, rbcA[1]= 0.00000000e+00, rbcA[2]=-1.63176000e+01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.63176000e+01, rbcB[1]= 0.00000000e+00, rbcB[2]=-1.63176000e+01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[174]=RBDIHS, rbcA[0]= 3.40787000e+00, rbcA[1]=-2.80537000e+00, rbcA[2]=-3.59820000e-01, rbcA[3]=-2.42670000e-01, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.40787000e+00, rbcB[1]=-2.80537000e+00, rbcB[2]=-3.59820000e-01, rbcB[3]=-2.42670000e-01, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[175]=RBDIHS, rbcA[0]=-1.62590200e+01, rbcA[1]= 9.08765000e+00, rbcA[2]= 7.17138000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.62590200e+01, rbcB[1]= 9.08765000e+00, rbcB[2]= 7.17138000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[176]=RBDIHS, rbcA[0]= 9.45590000e-01, rbcA[1]= 2.83675000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-3.78234000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 9.45590000e-01, rbcB[1]= 2.83675000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-3.78234000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[177]=RBDIHS, rbcA[0]=-1.50624000e+00, rbcA[1]= 5.37225000e+00, rbcA[2]= 1.17989000e+00, rbcA[3]=-5.04590000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-1.50624000e+00, rbcB[1]= 5.37225000e+00, rbcB[2]= 1.17989000e+00, rbcB[3]=-5.04590000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[178]=RBDIHS, rbcA[0]= 1.00416000e+00, rbcA[1]= 3.01248000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]=-4.01664000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 1.00416000e+00, rbcB[1]= 3.01248000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]=-4.01664000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[179]=RBDIHS, rbcA[0]= 8.79268000e+00, rbcA[1]=-1.18344400e+01, rbcA[2]= 1.07529000e+00, rbcA[3]= 1.96648000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 8.79268000e+00, rbcB[1]=-1.18344400e+01, rbcB[2]= 1.07529000e+00, rbcB[3]= 1.96648000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[180]=RBDIHS, rbcA[0]=-5.77392000e+00, rbcA[1]= 3.38485000e+00, rbcA[2]= 2.38906000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-5.77392000e+00, rbcB[1]= 3.38485000e+00, rbcB[2]= 2.38906000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[181]=RBDIHS, rbcA[0]=-9.08346000e+00, rbcA[1]= 9.75709000e+00, rbcA[2]= 3.45180000e+00, rbcA[3]=-4.12542000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-9.08346000e+00, rbcB[1]= 9.75709000e+00, rbcB[2]= 3.45180000e+00, rbcB[3]=-4.12542000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[182]=RBDIHS, rbcA[0]=-4.70700000e-01, rbcA[1]=-1.41210000e+00, rbcA[2]= 0.00000000e+00, rbcA[3]= 1.88280000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-4.70700000e-01, rbcB[1]=-1.41210000e+00, rbcB[2]= 0.00000000e+00, rbcB[3]= 1.88280000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[183]=RBDIHS, rbcA[0]= 3.43088000e+00, rbcA[1]= 0.00000000e+00, rbcA[2]=-3.43088000e+00, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 3.43088000e+00, rbcB[1]= 0.00000000e+00, rbcB[2]=-3.43088000e+00, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[184]=RBDIHS, rbcA[0]= 2.57316000e+00, rbcA[1]= 3.49782000e+00, rbcA[2]=-1.10039000e+00, rbcA[3]=-4.97059000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]= 2.57316000e+00, rbcB[1]= 3.49782000e+00, rbcB[2]=-1.10039000e+00, rbcB[3]=-4.97059000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[185]=RBDIHS, rbcA[0]=-8.22160000e-01, rbcA[1]= 1.12759000e+00, rbcA[2]=-3.05440000e-01, rbcA[3]= 0.00000000e+00, rbcA[4]= 0.00000000e+00, rbcA[5]= 0.00000000e+00 40: rbcB[0]=-8.22160000e-01, rbcB[1]= 1.12759000e+00, rbcB[2]=-3.05440000e-01, rbcB[3]= 0.00000000e+00, rbcB[4]= 0.00000000e+00, rbcB[5]= 0.00000000e+00 40: functype[186]=LJ14, c6A= 3.20536041e-04, c12A= 1.71928145e-07, c6B= 3.20536041e-04, c12B= 1.71928145e-07 40: functype[187]=LJ14, c6A= 1.30458481e-03, c12A= 1.92011187e-06, c6B= 1.30458481e-03, c12B= 1.92011187e-06 40: functype[188]=LJ14, c6A= 1.40760563e-03, c12A= 1.25315910e-06, c6B= 1.40760563e-03, c12B= 1.25315910e-06 40: functype[189]=LJ14, c6A= 1.67637339e-03, c12A= 1.97547221e-06, c6B= 1.67637339e-03, c12B= 1.97547221e-06 40: functype[190]=LJ14, c6A= 0.00000000e+00, c12A= 0.00000000e+00, c6B= 0.00000000e+00, c12B= 0.00000000e+00 40: functype[191]=LJ14, c6A= 2.49447081e-04, c12A= 1.67110056e-07, c6B= 2.49447081e-04, c12B= 1.67110056e-07 40: functype[192]=LJ14, c6A= 1.01525205e-03, c12A= 1.86630294e-06, c6B= 1.01525205e-03, c12B= 1.86630294e-06 40: functype[193]=LJ14, c6A= 6.12890625e-05, c12A= 1.49631500e-08, c6B= 6.12890625e-05, c12B= 1.49631500e-08 40: functype[194]=LJ14, c6A= 2.69145489e-04, c12A= 1.09064212e-07, c6B= 2.69145489e-04, c12B= 1.09064212e-07 40: functype[195]=LJ14, c6A= 1.09542476e-03, c12A= 1.21804075e-06, c6B= 1.09542476e-03, c12B= 1.21804075e-06 40: functype[196]=LJ14, c6A= 3.86982011e-04, c12A= 3.18863352e-07, c6B= 3.86982011e-04, c12B= 3.18863352e-07 40: functype[197]=LJ14, c6A= 1.57502055e-03, c12A= 3.56109993e-06, c6B= 1.57502055e-03, c12B= 3.56109993e-06 40: functype[198]=LJ14, c6A= 2.44342255e-03, c12A= 6.79494872e-06, c6B= 2.44342255e-03, c12B= 6.79494872e-06 40: functype[199]=LJ14, c6A= 1.40194280e-03, c12A= 2.15310613e-06, c6B= 1.40194280e-03, c12B= 2.15310613e-06 40: functype[200]=LJ14, c6A= 1.09101784e-03, c12A= 2.09276780e-06, c6B= 1.09101784e-03, c12B= 2.09276780e-06 40: functype[201]=LJ14, c6A= 2.68062710e-04, c12A= 1.87387876e-07, c6B= 2.68062710e-04, c12B= 1.87387876e-07 40: functype[202]=LJ14, c6A= 2.26258289e-04, c12A= 1.37484813e-07, c6B= 2.26258289e-04, c12B= 1.37484813e-07 40: functype[203]=LJ14, c6A= 2.43143395e-04, c12A= 1.54167785e-07, c6B= 2.43143395e-04, c12B= 1.54167785e-07 40: functype[204]=LJ14, c6A= 1.17243785e-03, c12A= 2.34671283e-06, c6B= 1.17243785e-03, c12B= 2.34671283e-06 40: functype[205]=LJ14, c6A= 1.69256051e-03, c12A= 3.99321842e-06, c6B= 1.69256051e-03, c12B= 3.99321842e-06 40: functype[206]=LJ14, c6A= 5.04237478e-05, c12A= 1.01280845e-08, c6B= 5.04237478e-05, c12B= 1.01280845e-08 40: functype[207]=LJ14, c6A= 2.34763367e-04, c12A= 1.14652101e-07, c6B= 2.34763367e-04, c12B= 1.14652101e-07 40: functype[208]=LJ14, c6A= 5.76812790e-05, c12A= 1.02660284e-08, c6B= 5.76812790e-05, c12B= 1.02660284e-08 40: functype[209]=LJ14, c6A= 3.60245183e-03, c12A= 5.76973368e-06, c6B= 3.60245183e-03, c12B= 5.76973368e-06 40: functype[210]=LJ14, c6A= 6.88817690e-04, c12A= 5.02148096e-07, c6B= 6.88817690e-04, c12B= 5.02148096e-07 40: functype[211]=LJ14, c6A= 4.34922716e-03, c12A= 1.07007298e-05, c6B= 4.34922716e-03, c12B= 1.07007298e-05 40: reppow = 12 40: fudgeQQ = 0.5 40: cmap 40: atomtypes: 40: atomtype[ 0]={atomnumber= 7} 40: atomtype[ 1]={atomnumber= 1} 40: atomtype[ 2]={atomnumber= 6} 40: atomtype[ 3]={atomnumber= 1} 40: atomtype[ 4]={atomnumber= 6} 40: atomtype[ 5]={atomnumber= 8} 40: atomtype[ 6]={atomnumber= 6} 40: atomtype[ 7]={atomnumber= 1} 40: atomtype[ 8]={atomnumber= 6} 40: atomtype[ 9]={atomnumber= 16} 40: moltype (0): 40: name="Protein_chain_B" 40: atoms: 40: atom (156): 40: atom[ 0]={type= 0, typeB= 0, ptype= Atom, m= 1.40027e+01, q=-3.00000e-01, mB= 1.40027e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 40: atom[ 1]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 2]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 3]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 4]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 2.50000e-01, mB= 1.20110e+01, qB= 2.50000e-01, resind= 0, atomnumber= 6} 40: atom[ 5]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 6]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 40: atom[ 7]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 8]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 9]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 40: atom[ 10]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 11]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 12]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 0, atomnumber= 6} 40: atom[ 13]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 14]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 15]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 0, atomnumber= 6} 40: atom[ 16]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 17]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 0, atomnumber= 1} 40: atom[ 18]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-3.00000e-01, mB= 1.40067e+01, qB=-3.00000e-01, resind= 0, atomnumber= 7} 40: atom[ 19]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 20]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 21]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.30000e-01, mB= 1.00800e+00, qB= 3.30000e-01, resind= 0, atomnumber= 1} 40: atom[ 22]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 0, atomnumber= 6} 40: atom[ 23]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 0, atomnumber= 8} 40: atom[ 24]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 1, atomnumber= 7} 40: atom[ 25]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 1, atomnumber= 1} 40: atom[ 26]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 1, atomnumber= 6} 40: atom[ 27]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 28]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 1, atomnumber= 6} 40: atom[ 29]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 30]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 40: atom[ 31]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 32]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 33]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 34]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 1, atomnumber= 6} 40: atom[ 35]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 36]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 37]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 1, atomnumber= 1} 40: atom[ 38]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 1, atomnumber= 6} 40: atom[ 39]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 1, atomnumber= 8} 40: atom[ 40]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 2, atomnumber= 7} 40: atom[ 41]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 2, atomnumber= 1} 40: atom[ 42]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 2, atomnumber= 6} 40: atom[ 43]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 40: atom[ 44]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-03, mB= 1.20110e+01, qB=-5.00000e-03, resind= 2, atomnumber= 6} 40: atom[ 45]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 40: atom[ 46]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 2, atomnumber= 1} 40: atom[ 47]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 48]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 49]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 50]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 51]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 52]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 53]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 54]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 55]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 56]={type= 6, typeB= 6, ptype= Atom, m= 1.20110e+01, q=-1.15000e-01, mB= 1.20110e+01, qB=-1.15000e-01, resind= 2, atomnumber= 6} 40: atom[ 57]={type= 7, typeB= 7, ptype= Atom, m= 1.00800e+00, q= 1.15000e-01, mB= 1.00800e+00, qB= 1.15000e-01, resind= 2, atomnumber= 1} 40: atom[ 58]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 2, atomnumber= 6} 40: atom[ 59]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 2, atomnumber= 8} 40: atom[ 60]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 3, atomnumber= 7} 40: atom[ 61]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 3, atomnumber= 1} 40: atom[ 62]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 8.00000e-02, mB= 1.20110e+01, qB= 8.00000e-02, resind= 3, atomnumber= 6} 40: atom[ 63]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 40: atom[ 64]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 3, atomnumber= 1} 40: atom[ 65]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 3, atomnumber= 6} 40: atom[ 66]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 3, atomnumber= 8} 40: atom[ 67]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 4, atomnumber= 7} 40: atom[ 68]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 4, atomnumber= 1} 40: atom[ 69]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 4, atomnumber= 6} 40: atom[ 70]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 71]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 4, atomnumber= 6} 40: atom[ 72]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 73]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 74]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-5.00000e-02, mB= 1.20110e+01, qB=-5.00000e-02, resind= 4, atomnumber= 6} 40: atom[ 75]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 76]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 77]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.90000e-01, mB= 1.20110e+01, qB= 1.90000e-01, resind= 4, atomnumber= 6} 40: atom[ 78]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 79]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 4, atomnumber= 1} 40: atom[ 80]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-7.00000e-01, mB= 1.40067e+01, qB=-7.00000e-01, resind= 4, atomnumber= 7} 40: atom[ 81]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.40000e-01, mB= 1.00800e+00, qB= 4.40000e-01, resind= 4, atomnumber= 1} 40: atom[ 82]={type= 8, typeB= 8, ptype= Atom, m= 1.20110e+01, q= 6.40000e-01, mB= 1.20110e+01, qB= 6.40000e-01, resind= 4, atomnumber= 6} 40: atom[ 83]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 40: atom[ 84]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 40: atom[ 85]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 40: atom[ 86]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-8.00000e-01, mB= 1.40067e+01, qB=-8.00000e-01, resind= 4, atomnumber= 7} 40: atom[ 87]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 40: atom[ 88]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 4.60000e-01, mB= 1.00800e+00, qB= 4.60000e-01, resind= 4, atomnumber= 1} 40: atom[ 89]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 4, atomnumber= 6} 40: atom[ 90]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 4, atomnumber= 8} 40: atom[ 91]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 5, atomnumber= 7} 40: atom[ 92]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 5, atomnumber= 1} 40: atom[ 93]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 5, atomnumber= 6} 40: atom[ 94]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 40: atom[ 95]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 6.00000e-02, mB= 1.20110e+01, qB= 6.00000e-02, resind= 5, atomnumber= 6} 40: atom[ 96]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 40: atom[ 97]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 5, atomnumber= 1} 40: atom[ 98]={type= 9, typeB= 9, ptype= Atom, m= 3.20600e+01, q=-3.35000e-01, mB= 3.20600e+01, qB=-3.35000e-01, resind= 5, atomnumber= 16} 40: atom[ 99]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 1.55000e-01, mB= 1.00800e+00, qB= 1.55000e-01, resind= 5, atomnumber= 1} 40: atom[ 100]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 5, atomnumber= 6} 40: atom[ 101]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 5, atomnumber= 8} 40: atom[ 102]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 6, atomnumber= 7} 40: atom[ 103]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 6, atomnumber= 1} 40: atom[ 104]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 6, atomnumber= 6} 40: atom[ 105]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 106]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 6, atomnumber= 6} 40: atom[ 107]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 108]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 109]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-2.20000e-01, mB= 1.20110e+01, qB=-2.20000e-01, resind= 6, atomnumber= 6} 40: atom[ 110]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 111]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 6, atomnumber= 1} 40: atom[ 112]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 7.00000e-01, mB= 1.20110e+01, qB= 7.00000e-01, resind= 6, atomnumber= 6} 40: atom[ 113]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 40: atom[ 114]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-8.00000e-01, mB= 1.59994e+01, qB=-8.00000e-01, resind= 6, atomnumber= 8} 40: atom[ 115]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 6, atomnumber= 6} 40: atom[ 116]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 6, atomnumber= 8} 40: atom[ 117]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 7, atomnumber= 7} 40: atom[ 118]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 7, atomnumber= 1} 40: atom[ 119]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 7, atomnumber= 6} 40: atom[ 120]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 121]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.20000e-01, mB= 1.20110e+01, qB=-1.20000e-01, resind= 7, atomnumber= 6} 40: atom[ 122]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 123]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 124]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-6.00000e-02, mB= 1.20110e+01, qB=-6.00000e-02, resind= 7, atomnumber= 6} 40: atom[ 125]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 126]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 40: atom[ 127]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 128]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 129]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 130]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 7, atomnumber= 6} 40: atom[ 131]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 132]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 133]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 7, atomnumber= 1} 40: atom[ 134]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 7, atomnumber= 6} 40: atom[ 135]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 7, atomnumber= 8} 40: atom[ 136]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 8, atomnumber= 7} 40: atom[ 137]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 8, atomnumber= 1} 40: atom[ 138]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 8, atomnumber= 6} 40: atom[ 139]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 40: atom[ 140]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 8, atomnumber= 6} 40: atom[ 141]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 40: atom[ 142]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 40: atom[ 143]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 8, atomnumber= 1} 40: atom[ 144]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 8, atomnumber= 6} 40: atom[ 145]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 8, atomnumber= 8} 40: atom[ 146]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=-5.00000e-01, mB= 1.40067e+01, qB=-5.00000e-01, resind= 9, atomnumber= 7} 40: atom[ 147]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00, q= 3.00000e-01, mB= 1.00800e+00, qB= 3.00000e-01, resind= 9, atomnumber= 1} 40: atom[ 148]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q= 1.40000e-01, mB= 1.20110e+01, qB= 1.40000e-01, resind= 9, atomnumber= 6} 40: atom[ 149]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 40: atom[ 150]={type= 2, typeB= 2, ptype= Atom, m= 1.20110e+01, q=-1.80000e-01, mB= 1.20110e+01, qB=-1.80000e-01, resind= 9, atomnumber= 6} 40: atom[ 151]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 40: atom[ 152]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 40: atom[ 153]={type= 3, typeB= 3, ptype= Atom, m= 1.00800e+00, q= 6.00000e-02, mB= 1.00800e+00, qB= 6.00000e-02, resind= 9, atomnumber= 1} 40: atom[ 154]={type= 4, typeB= 4, ptype= Atom, m= 1.20110e+01, q= 5.00000e-01, mB= 1.20110e+01, qB= 5.00000e-01, resind= 9, atomnumber= 6} 40: atom[ 155]={type= 5, typeB= 5, ptype= Atom, m= 1.59994e+01, q=-5.00000e-01, mB= 1.59994e+01, qB=-5.00000e-01, resind= 9, atomnumber= 8} 40: atom (156): 40: atom[0]={name="N"} 40: atom[1]={name="H1"} 40: atom[2]={name="H2"} 40: atom[3]={name="H3"} 40: atom[4]={name="CA"} 40: atom[5]={name="HA"} 40: atom[6]={name="CB"} 40: atom[7]={name="HB1"} 40: atom[8]={name="HB2"} 40: atom[9]={name="CG"} 40: atom[10]={name="HG1"} 40: atom[11]={name="HG2"} 40: atom[12]={name="CD"} 40: atom[13]={name="HD1"} 40: atom[14]={name="HD2"} 40: atom[15]={name="CE"} 40: atom[16]={name="HE1"} 40: atom[17]={name="HE2"} 40: atom[18]={name="NZ"} 40: atom[19]={name="HZ1"} 40: atom[20]={name="HZ2"} 40: atom[21]={name="HZ3"} 40: atom[22]={name="C"} 40: atom[23]={name="O"} 40: atom[24]={name="N"} 40: atom[25]={name="H"} 40: atom[26]={name="CA"} 40: atom[27]={name="HA"} 40: atom[28]={name="CB"} 40: atom[29]={name="HB"} 40: atom[30]={name="CG1"} 40: atom[31]={name="HG11"} 40: atom[32]={name="HG12"} 40: atom[33]={name="HG13"} 40: atom[34]={name="CG2"} 40: atom[35]={name="HG21"} 40: atom[36]={name="HG22"} 40: atom[37]={name="HG23"} 40: atom[38]={name="C"} 40: atom[39]={name="O"} 40: atom[40]={name="N"} 40: atom[41]={name="H"} 40: atom[42]={name="CA"} 40: atom[43]={name="HA"} 40: atom[44]={name="CB"} 40: atom[45]={name="HB1"} 40: atom[46]={name="HB2"} 40: atom[47]={name="CG"} 40: atom[48]={name="CD1"} 40: atom[49]={name="HD1"} 40: atom[50]={name="CD2"} 40: atom[51]={name="HD2"} 40: atom[52]={name="CE1"} 40: atom[53]={name="HE1"} 40: atom[54]={name="CE2"} 40: atom[55]={name="HE2"} 40: atom[56]={name="CZ"} 40: atom[57]={name="HZ"} 40: atom[58]={name="C"} 40: atom[59]={name="O"} 40: atom[60]={name="N"} 40: atom[61]={name="H"} 40: atom[62]={name="CA"} 40: atom[63]={name="HA1"} 40: atom[64]={name="HA2"} 40: atom[65]={name="C"} 40: atom[66]={name="O"} 40: atom[67]={name="N"} 40: atom[68]={name="H"} 40: atom[69]={name="CA"} 40: atom[70]={name="HA"} 40: atom[71]={name="CB"} 40: atom[72]={name="HB1"} 40: atom[73]={name="HB2"} 40: atom[74]={name="CG"} 40: atom[75]={name="HG1"} 40: atom[76]={name="HG2"} 40: atom[77]={name="CD"} 40: atom[78]={name="HD1"} 40: atom[79]={name="HD2"} 40: atom[80]={name="NE"} 40: atom[81]={name="HE"} 40: atom[82]={name="CZ"} 40: atom[83]={name="NH1"} 40: atom[84]={name="HH11"} 40: atom[85]={name="HH12"} 40: atom[86]={name="NH2"} 40: atom[87]={name="HH21"} 40: atom[88]={name="HH22"} 40: atom[89]={name="C"} 40: atom[90]={name="O"} 40: atom[91]={name="N"} 40: atom[92]={name="H"} 40: atom[93]={name="CA"} 40: atom[94]={name="HA"} 40: atom[95]={name="CB"} 40: atom[96]={name="HB1"} 40: atom[97]={name="HB2"} 40: atom[98]={name="SG"} 40: atom[99]={name="HG"} 40: atom[100]={name="C"} 40: atom[101]={name="O"} 40: atom[102]={name="N"} 40: atom[103]={name="H"} 40: atom[104]={name="CA"} 40: atom[105]={name="HA"} 40: atom[106]={name="CB"} 40: atom[107]={name="HB1"} 40: atom[108]={name="HB2"} 40: atom[109]={name="CG"} 40: atom[110]={name="HG1"} 40: atom[111]={name="HG2"} 40: atom[112]={name="CD"} 40: atom[113]={name="OE1"} 40: atom[114]={name="OE2"} 40: atom[115]={name="C"} 40: atom[116]={name="O"} 40: atom[117]={name="N"} 40: atom[118]={name="H"} 40: atom[119]={name="CA"} 40: atom[120]={name="HA"} 40: atom[121]={name="CB"} 40: atom[122]={name="HB1"} 40: atom[123]={name="HB2"} 40: atom[124]={name="CG"} 40: atom[125]={name="HG"} 40: atom[126]={name="CD1"} 40: atom[127]={name="HD11"} 40: atom[128]={name="HD12"} 40: atom[129]={name="HD13"} 40: atom[130]={name="CD2"} 40: atom[131]={name="HD21"} 40: atom[132]={name="HD22"} 40: atom[133]={name="HD23"} 40: atom[134]={name="C"} 40: atom[135]={name="O"} 40: atom[136]={name="N"} 40: atom[137]={name="H"} 40: atom[138]={name="CA"} 40: atom[139]={name="HA"} 40: atom[140]={name="CB"} 40: atom[141]={name="HB1"} 40: atom[142]={name="HB2"} 40: atom[143]={name="HB3"} 40: atom[144]={name="C"} 40: atom[145]={name="O"} 40: atom[146]={name="N"} 40: atom[147]={name="H"} 40: atom[148]={name="CA"} 40: atom[149]={name="HA"} 40: atom[150]={name="CB"} 40: atom[151]={name="HB1"} 40: atom[152]={name="HB2"} 40: atom[153]={name="HB3"} 40: atom[154]={name="C"} 40: atom[155]={name="O"} 40: type (156): 40: type[0]={name="opls_287",nameB="opls_287"} 40: type[1]={name="opls_290",nameB="opls_290"} 40: type[2]={name="opls_290",nameB="opls_290"} 40: type[3]={name="opls_290",nameB="opls_290"} 40: type[4]={name="opls_293B",nameB="opls_293B"} 40: type[5]={name="opls_140",nameB="opls_140"} 40: type[6]={name="opls_136",nameB="opls_136"} 40: type[7]={name="opls_140",nameB="opls_140"} 40: type[8]={name="opls_140",nameB="opls_140"} 40: type[9]={name="opls_136",nameB="opls_136"} 40: type[10]={name="opls_140",nameB="opls_140"} 40: type[11]={name="opls_140",nameB="opls_140"} 40: type[12]={name="opls_136",nameB="opls_136"} 40: type[13]={name="opls_140",nameB="opls_140"} 40: type[14]={name="opls_140",nameB="opls_140"} 40: type[15]={name="opls_292",nameB="opls_292"} 40: type[16]={name="opls_140",nameB="opls_140"} 40: type[17]={name="opls_140",nameB="opls_140"} 40: type[18]={name="opls_287",nameB="opls_287"} 40: type[19]={name="opls_290",nameB="opls_290"} 40: type[20]={name="opls_290",nameB="opls_290"} 40: type[21]={name="opls_290",nameB="opls_290"} 40: type[22]={name="opls_235",nameB="opls_235"} 40: type[23]={name="opls_236",nameB="opls_236"} 40: type[24]={name="opls_238",nameB="opls_238"} 40: type[25]={name="opls_241",nameB="opls_241"} 40: type[26]={name="opls_224B",nameB="opls_224B"} 40: type[27]={name="opls_140",nameB="opls_140"} 40: type[28]={name="opls_137",nameB="opls_137"} 40: type[29]={name="opls_140",nameB="opls_140"} 40: type[30]={name="opls_135",nameB="opls_135"} 40: type[31]={name="opls_140",nameB="opls_140"} 40: type[32]={name="opls_140",nameB="opls_140"} 40: type[33]={name="opls_140",nameB="opls_140"} 40: type[34]={name="opls_135",nameB="opls_135"} 40: type[35]={name="opls_140",nameB="opls_140"} 40: type[36]={name="opls_140",nameB="opls_140"} 40: type[37]={name="opls_140",nameB="opls_140"} 40: type[38]={name="opls_235",nameB="opls_235"} 40: type[39]={name="opls_236",nameB="opls_236"} 40: type[40]={name="opls_238",nameB="opls_238"} 40: type[41]={name="opls_241",nameB="opls_241"} 40: type[42]={name="opls_224B",nameB="opls_224B"} 40: type[43]={name="opls_140",nameB="opls_140"} 40: type[44]={name="opls_149",nameB="opls_149"} 40: type[45]={name="opls_140",nameB="opls_140"} 40: type[46]={name="opls_140",nameB="opls_140"} 40: type[47]={name="opls_145",nameB="opls_145"} 40: type[48]={name="opls_145",nameB="opls_145"} 40: type[49]={name="opls_146",nameB="opls_146"} 40: type[50]={name="opls_145",nameB="opls_145"} 40: type[51]={name="opls_146",nameB="opls_146"} 40: type[52]={name="opls_145",nameB="opls_145"} 40: type[53]={name="opls_146",nameB="opls_146"} 40: type[54]={name="opls_145",nameB="opls_145"} 40: type[55]={name="opls_146",nameB="opls_146"} 40: type[56]={name="opls_145",nameB="opls_145"} 40: type[57]={name="opls_146",nameB="opls_146"} 40: type[58]={name="opls_235",nameB="opls_235"} 40: type[59]={name="opls_236",nameB="opls_236"} 40: type[60]={name="opls_238",nameB="opls_238"} 40: type[61]={name="opls_241",nameB="opls_241"} 40: type[62]={name="opls_223B",nameB="opls_223B"} 40: type[63]={name="opls_140",nameB="opls_140"} 40: type[64]={name="opls_140",nameB="opls_140"} 40: type[65]={name="opls_235",nameB="opls_235"} 40: type[66]={name="opls_236",nameB="opls_236"} 40: type[67]={name="opls_238",nameB="opls_238"} 40: type[68]={name="opls_241",nameB="opls_241"} 40: type[69]={name="opls_224B",nameB="opls_224B"} 40: type[70]={name="opls_140",nameB="opls_140"} 40: type[71]={name="opls_136",nameB="opls_136"} 40: type[72]={name="opls_140",nameB="opls_140"} 40: type[73]={name="opls_140",nameB="opls_140"} 40: type[74]={name="opls_308",nameB="opls_308"} 40: type[75]={name="opls_140",nameB="opls_140"} 40: type[76]={name="opls_140",nameB="opls_140"} 40: type[77]={name="opls_307",nameB="opls_307"} 40: type[78]={name="opls_140",nameB="opls_140"} 40: type[79]={name="opls_140",nameB="opls_140"} 40: type[80]={name="opls_303",nameB="opls_303"} 40: type[81]={name="opls_304",nameB="opls_304"} 40: type[82]={name="opls_302",nameB="opls_302"} 40: type[83]={name="opls_300",nameB="opls_300"} 40: type[84]={name="opls_301",nameB="opls_301"} 40: type[85]={name="opls_301",nameB="opls_301"} 40: type[86]={name="opls_300",nameB="opls_300"} 40: type[87]={name="opls_301",nameB="opls_301"} 40: type[88]={name="opls_301",nameB="opls_301"} 40: type[89]={name="opls_235",nameB="opls_235"} 40: type[90]={name="opls_236",nameB="opls_236"} 40: type[91]={name="opls_238",nameB="opls_238"} 40: type[92]={name="opls_241",nameB="opls_241"} 40: type[93]={name="opls_224B",nameB="opls_224B"} 40: type[94]={name="opls_140",nameB="opls_140"} 40: type[95]={name="opls_206",nameB="opls_206"} 40: type[96]={name="opls_140",nameB="opls_140"} 40: type[97]={name="opls_140",nameB="opls_140"} 40: type[98]={name="opls_200",nameB="opls_200"} 40: type[99]={name="opls_204",nameB="opls_204"} 40: type[100]={name="opls_235",nameB="opls_235"} 40: type[101]={name="opls_236",nameB="opls_236"} 40: type[102]={name="opls_238",nameB="opls_238"} 40: type[103]={name="opls_241",nameB="opls_241"} 40: type[104]={name="opls_224B",nameB="opls_224B"} 40: type[105]={name="opls_140",nameB="opls_140"} 40: type[106]={name="opls_136",nameB="opls_136"} 40: type[107]={name="opls_140",nameB="opls_140"} 40: type[108]={name="opls_140",nameB="opls_140"} 40: type[109]={name="opls_274",nameB="opls_274"} 40: type[110]={name="opls_140",nameB="opls_140"} 40: type[111]={name="opls_140",nameB="opls_140"} 40: type[112]={name="opls_271",nameB="opls_271"} 40: type[113]={name="opls_272",nameB="opls_272"} 40: type[114]={name="opls_272",nameB="opls_272"} 40: type[115]={name="opls_235",nameB="opls_235"} 40: type[116]={name="opls_236",nameB="opls_236"} 40: type[117]={name="opls_238",nameB="opls_238"} 40: type[118]={name="opls_241",nameB="opls_241"} 40: type[119]={name="opls_224B",nameB="opls_224B"} 40: type[120]={name="opls_140",nameB="opls_140"} 40: type[121]={name="opls_136",nameB="opls_136"} 40: type[122]={name="opls_140",nameB="opls_140"} 40: type[123]={name="opls_140",nameB="opls_140"} 40: type[124]={name="opls_137",nameB="opls_137"} 40: type[125]={name="opls_140",nameB="opls_140"} 40: type[126]={name="opls_135",nameB="opls_135"} 40: type[127]={name="opls_140",nameB="opls_140"} 40: type[128]={name="opls_140",nameB="opls_140"} 40: type[129]={name="opls_140",nameB="opls_140"} 40: type[130]={name="opls_135",nameB="opls_135"} 40: type[131]={name="opls_140",nameB="opls_140"} 40: type[132]={name="opls_140",nameB="opls_140"} 40: type[133]={name="opls_140",nameB="opls_140"} 40: type[134]={name="opls_235",nameB="opls_235"} 40: type[135]={name="opls_236",nameB="opls_236"} 40: type[136]={name="opls_238",nameB="opls_238"} 40: type[137]={name="opls_241",nameB="opls_241"} 40: type[138]={name="opls_224B",nameB="opls_224B"} 40: type[139]={name="opls_140",nameB="opls_140"} 40: type[140]={name="opls_135",nameB="opls_135"} 40: type[141]={name="opls_140",nameB="opls_140"} 40: type[142]={name="opls_140",nameB="opls_140"} 40: type[143]={name="opls_140",nameB="opls_140"} 40: type[144]={name="opls_235",nameB="opls_235"} 40: type[145]={name="opls_236",nameB="opls_236"} 40: type[146]={name="opls_238",nameB="opls_238"} 40: type[147]={name="opls_241",nameB="opls_241"} 40: type[148]={name="opls_224B",nameB="opls_224B"} 40: type[149]={name="opls_140",nameB="opls_140"} 40: type[150]={name="opls_135",nameB="opls_135"} 40: type[151]={name="opls_140",nameB="opls_140"} 40: type[152]={name="opls_140",nameB="opls_140"} 40: type[153]={name="opls_140",nameB="opls_140"} 40: type[154]={name="opls_235",nameB="opls_235"} 40: type[155]={name="opls_236",nameB="opls_236"} 40: residue (10): 40: residue[0]={name="LYS", nr=1, ic=' '} 40: residue[1]={name="VAL", nr=2, ic=' '} 40: residue[2]={name="PHE", nr=3, ic=' '} 40: residue[3]={name="GLY", nr=4, ic=' '} 40: residue[4]={name="ARG", nr=5, ic=' '} 40: residue[5]={name="CYS", nr=6, ic=' '} 40: residue[6]={name="GLU", nr=7, ic=' '} 40: residue[7]={name="LEU", nr=8, ic=' '} 40: residue[8]={name="ALA", nr=9, ic=' '} 40: residue[9]={name="ALA", nr=10, ic=' '} 40: excls: 40: nr=156 40: nra=1828 40: excls[0][0..12]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 40: excls[1][13..20]={0, 1, 2, 3, 4, 5, 6, 22} 40: excls[2][21..28]={0, 1, 2, 3, 4, 5, 6, 22} 40: excls[3][29..36]={0, 1, 2, 3, 4, 5, 6, 22} 40: excls[4][37..54]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22, 40: 23, 24, 25, 26} 40: excls[5][55..67]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24} 40: excls[6][68..86]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 40: 14, 15, 22, 23, 24} 40: excls[7][87..97]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 40: excls[8][98..108]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 22} 40: excls[9][109..125]={0, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 40: 16, 17, 18, 22} 40: excls[10][126..136]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 40: excls[11][137..147]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15} 40: excls[12][148..164]={4, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 40: 17, 18, 19, 20, 21} 40: excls[13][165..175]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 40: excls[14][176..186]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18} 40: excls[15][187..200]={6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 40: 19, 20, 21} 40: excls[16][201..211]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 40: excls[17][212..222]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 40: excls[18][223..233]={9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21} 40: excls[19][234..241]={12, 15, 16, 17, 18, 19, 20, 21} 40: excls[20][242..249]={12, 15, 16, 17, 18, 19, 20, 21} 40: excls[21][250..257]={12, 15, 16, 17, 18, 19, 20, 21} 40: excls[22][258..275]={0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 22, 23, 24, 40: 25, 26, 27, 28, 38} 40: excls[23][276..284]={0, 4, 5, 6, 22, 23, 24, 25, 26} 40: excls[24][285..301]={0, 4, 5, 6, 22, 23, 24, 25, 26, 27, 28, 29, 40: 30, 34, 38, 39, 40} 40: excls[25][302..310]={4, 22, 23, 24, 25, 26, 27, 28, 38} 40: excls[26][311..332]={4, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 40: 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42} 40: excls[27][333..344]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 40: 40} 40: excls[28][345..362]={22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 40: 34, 35, 36, 37, 38, 39, 40} 40: excls[29][363..376]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 40: 36, 37, 38} 40: excls[30][377..390]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 40: 36, 37, 38} 40: excls[31][391..398]={26, 28, 29, 30, 31, 32, 33, 34} 40: excls[32][399..406]={26, 28, 29, 30, 31, 32, 33, 34} 40: excls[33][407..414]={26, 28, 29, 30, 31, 32, 33, 34} 40: excls[34][415..428]={24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 40: 36, 37, 38} 40: excls[35][429..436]={26, 28, 29, 30, 34, 35, 36, 37} 40: excls[36][437..444]={26, 28, 29, 30, 34, 35, 36, 37} 40: excls[37][445..452]={26, 28, 29, 30, 34, 35, 36, 37} 40: excls[38][453..469]={22, 24, 25, 26, 27, 28, 29, 30, 34, 38, 39, 40: 40, 41, 42, 43, 44, 58} 40: excls[39][470..478]={24, 26, 27, 28, 38, 39, 40, 41, 42} 40: excls[40][479..495]={24, 26, 27, 28, 38, 39, 40, 41, 42, 43, 44, 40: 45, 46, 47, 58, 59, 60} 40: excls[41][496..504]={26, 38, 39, 40, 41, 42, 43, 44, 58} 40: excls[42][505..522]={26, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 40: 48, 50, 58, 59, 60, 61, 62} 40: excls[43][523..534]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 40: 60} 40: excls[44][535..552]={38, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 40: 50, 51, 52, 54, 58, 59, 60} 40: excls[45][553..562]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 40: excls[46][563..572]={40, 42, 43, 44, 45, 46, 47, 48, 50, 58} 40: excls[47][573..589]={40, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 40: 52, 53, 54, 55, 56, 58} 40: excls[48][590..603]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 40: 54, 56, 57} 40: excls[49][604..611]={44, 47, 48, 49, 50, 52, 53, 56} 40: excls[50][612..625]={42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 54, 40: 55, 56, 57} 40: excls[51][626..633]={44, 47, 48, 50, 51, 54, 55, 56} 40: excls[52][634..644]={44, 47, 48, 49, 50, 52, 53, 54, 55, 56, 57} 40: excls[53][645..652]={47, 48, 49, 52, 53, 54, 56, 57} 40: excls[54][653..663]={44, 47, 48, 50, 51, 52, 53, 54, 55, 56, 57} 40: excls[55][664..671]={47, 50, 51, 52, 54, 55, 56, 57} 40: excls[56][672..682]={47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57} 40: excls[57][683..690]={48, 50, 52, 53, 54, 55, 56, 57} 40: excls[58][691..707]={38, 40, 41, 42, 43, 44, 45, 46, 47, 58, 59, 40: 60, 61, 62, 63, 64, 65} 40: excls[59][708..716]={40, 42, 43, 44, 58, 59, 60, 61, 62} 40: excls[60][717..730]={40, 42, 43, 44, 58, 59, 60, 61, 62, 63, 64, 40: 65, 66, 67} 40: excls[61][731..739]={42, 58, 59, 60, 61, 62, 63, 64, 65} 40: excls[62][740..752]={42, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 40: 68, 69} 40: excls[63][753..761]={58, 60, 61, 62, 63, 64, 65, 66, 67} 40: excls[64][762..770]={58, 60, 61, 62, 63, 64, 65, 66, 67} 40: excls[65][771..784]={58, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 40: 70, 71, 89} 40: excls[66][785..793]={60, 62, 63, 64, 65, 66, 67, 68, 69} 40: excls[67][794..810]={60, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 40: 72, 73, 74, 89, 90, 91} 40: excls[68][811..819]={62, 65, 66, 67, 68, 69, 70, 71, 89} 40: excls[69][820..838]={62, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 40: 75, 76, 77, 89, 90, 91, 92, 93} 40: excls[70][839..850]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 90, 40: 91} 40: excls[71][851..868]={65, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 40: 77, 78, 79, 80, 89, 90, 91} 40: excls[72][869..879]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 40: excls[73][880..890]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 89} 40: excls[74][891..906]={67, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 40: 79, 80, 81, 82, 89} 40: excls[75][907..917]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 40: excls[76][918..928]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80} 40: excls[77][929..943]={69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 40: 81, 82, 83, 86} 40: excls[78][944..953]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 40: excls[79][954..963]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82} 40: excls[80][964..979]={71, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 40: 84, 85, 86, 87, 88} 40: excls[81][980..988]={74, 77, 78, 79, 80, 81, 82, 83, 86} 40: excls[82][989..1001]={74, 77, 78, 79, 80, 81, 82, 83, 84, 85, 40: 86, 87, 88} 40: excls[83][1002..1011]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 40: excls[84][1012..1017]={80, 82, 83, 84, 85, 86} 40: excls[85][1018..1023]={80, 82, 83, 84, 85, 86} 40: excls[86][1024..1033]={77, 80, 81, 82, 83, 84, 85, 86, 87, 88} 40: excls[87][1034..1039]={80, 82, 83, 86, 87, 88} 40: excls[88][1040..1045]={80, 82, 83, 86, 87, 88} 40: excls[89][1046..1062]={65, 67, 68, 69, 70, 71, 72, 73, 74, 89, 40: 90, 91, 92, 93, 94, 95, 100} 40: excls[90][1063..1071]={67, 69, 70, 71, 89, 90, 91, 92, 93} 40: excls[91][1072..1088]={67, 69, 70, 71, 89, 90, 91, 92, 93, 94, 40: 95, 96, 97, 98, 100, 101, 102} 40: excls[92][1089..1097]={69, 89, 90, 91, 92, 93, 94, 95, 100} 40: excls[93][1098..1114]={69, 89, 90, 91, 92, 93, 94, 95, 96, 97, 40: 98, 99, 100, 101, 102, 103, 104} 40: excls[94][1115..1126]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 40: 101, 102} 40: excls[95][1127..1139]={89, 91, 92, 93, 94, 95, 96, 97, 98, 99, 40: 100, 101, 102} 40: excls[96][1140..1148]={91, 93, 94, 95, 96, 97, 98, 99, 100} 40: excls[97][1149..1157]={91, 93, 94, 95, 96, 97, 98, 99, 100} 40: excls[98][1158..1166]={91, 93, 94, 95, 96, 97, 98, 99, 100} 40: excls[99][1167..1172]={93, 95, 96, 97, 98, 99} 40: excls[100][1173..1189]={89, 91, 92, 93, 94, 95, 96, 97, 98, 100, 40: 101, 102, 103, 104, 105, 106, 115} 40: excls[101][1190..1198]={91, 93, 94, 95, 100, 101, 102, 103, 104} 40: excls[102][1199..1215]={91, 93, 94, 95, 100, 101, 102, 103, 104, 40: 105, 106, 107, 108, 109, 115, 116, 117} 40: excls[103][1216..1224]={93, 100, 101, 102, 103, 104, 105, 106, 40: 115} 40: excls[104][1225..1243]={93, 100, 101, 102, 103, 104, 105, 106, 40: 107, 108, 109, 110, 111, 112, 115, 116, 117, 118, 119} 40: excls[105][1244..1255]={100, 102, 103, 104, 105, 106, 107, 108, 40: 109, 115, 116, 117} 40: excls[106][1256..1272]={100, 102, 103, 104, 105, 106, 107, 108, 40: 109, 110, 111, 112, 113, 114, 115, 116, 117} 40: excls[107][1273..1283]={102, 104, 105, 106, 107, 108, 109, 110, 40: 111, 112, 115} 40: excls[108][1284..1294]={102, 104, 105, 106, 107, 108, 109, 110, 40: 111, 112, 115} 40: excls[109][1295..1307]={102, 104, 105, 106, 107, 108, 109, 110, 40: 111, 112, 113, 114, 115} 40: excls[110][1308..1317]={104, 106, 107, 108, 109, 110, 111, 112, 40: 113, 114} 40: excls[111][1318..1327]={104, 106, 107, 108, 109, 110, 111, 112, 40: 113, 114} 40: excls[112][1328..1337]={104, 106, 107, 108, 109, 110, 111, 112, 40: 113, 114} 40: excls[113][1338..1344]={106, 109, 110, 111, 112, 113, 114} 40: excls[114][1345..1351]={106, 109, 110, 111, 112, 113, 114} 40: excls[115][1352..1368]={100, 102, 103, 104, 105, 106, 107, 108, 40: 109, 115, 116, 117, 118, 119, 120, 121, 134} 40: excls[116][1369..1377]={102, 104, 105, 106, 115, 116, 117, 118, 40: 119} 40: excls[117][1378..1394]={102, 104, 105, 106, 115, 116, 117, 118, 40: 119, 120, 121, 122, 123, 124, 134, 135, 136} 40: excls[118][1395..1403]={104, 115, 116, 117, 118, 119, 120, 121, 40: 134} 40: excls[119][1404..1422]={104, 115, 116, 117, 118, 119, 120, 121, 40: 122, 123, 124, 125, 126, 130, 134, 135, 136, 137, 138} 40: excls[120][1423..1434]={115, 117, 118, 119, 120, 121, 122, 123, 40: 124, 134, 135, 136} 40: excls[121][1435..1455]={115, 117, 118, 119, 120, 121, 122, 123, 40: 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 40: 136} 40: excls[122][1456..1466]={117, 119, 120, 121, 122, 123, 124, 125, 40: 126, 130, 134} 40: excls[123][1467..1477]={117, 119, 120, 121, 122, 123, 124, 125, 40: 126, 130, 134} 40: excls[124][1478..1494]={117, 119, 120, 121, 122, 123, 124, 125, 40: 126, 127, 128, 129, 130, 131, 132, 133, 134} 40: excls[125][1495..1508]={119, 121, 122, 123, 124, 125, 126, 127, 40: 128, 129, 130, 131, 132, 133} 40: excls[126][1509..1522]={119, 121, 122, 123, 124, 125, 126, 127, 40: 128, 129, 130, 131, 132, 133} 40: excls[127][1523..1530]={121, 124, 125, 126, 127, 128, 129, 130} 40: excls[128][1531..1538]={121, 124, 125, 126, 127, 128, 129, 130} 40: excls[129][1539..1546]={121, 124, 125, 126, 127, 128, 129, 130} 40: excls[130][1547..1560]={119, 121, 122, 123, 124, 125, 126, 127, 40: 128, 129, 130, 131, 132, 133} 40: excls[131][1561..1568]={121, 124, 125, 126, 130, 131, 132, 133} 40: excls[132][1569..1576]={121, 124, 125, 126, 130, 131, 132, 133} 40: excls[133][1577..1584]={121, 124, 125, 126, 130, 131, 132, 133} 40: excls[134][1585..1601]={115, 117, 118, 119, 120, 121, 122, 123, 40: 124, 134, 135, 136, 137, 138, 139, 140, 144} 40: excls[135][1602..1610]={117, 119, 120, 121, 134, 135, 136, 137, 40: 138} 40: excls[136][1611..1627]={117, 119, 120, 121, 134, 135, 136, 137, 40: 138, 139, 140, 141, 142, 143, 144, 145, 146} 40: excls[137][1628..1636]={119, 134, 135, 136, 137, 138, 139, 140, 40: 144} 40: excls[138][1637..1652]={119, 134, 135, 136, 137, 138, 139, 140, 40: 141, 142, 143, 144, 145, 146, 147, 148} 40: excls[139][1653..1664]={134, 136, 137, 138, 139, 140, 141, 142, 40: 143, 144, 145, 146} 40: excls[140][1665..1676]={134, 136, 137, 138, 139, 140, 141, 142, 40: 143, 144, 145, 146} 40: excls[141][1677..1684]={136, 138, 139, 140, 141, 142, 143, 144} 40: excls[142][1685..1692]={136, 138, 139, 140, 141, 142, 143, 144} 40: excls[143][1693..1700]={136, 138, 139, 140, 141, 142, 143, 144} 40: excls[144][1701..1717]={134, 136, 137, 138, 139, 140, 141, 142, 40: 143, 144, 145, 146, 147, 148, 149, 150, 154} 40: excls[145][1718..1726]={136, 138, 139, 140, 144, 145, 146, 147, 40: 148} 40: excls[146][1727..1742]={136, 138, 139, 140, 144, 145, 146, 147, 40: 148, 149, 150, 151, 152, 153, 154, 155} 40: excls[147][1743..1751]={138, 144, 145, 146, 147, 148, 149, 150, 40: 154} 40: excls[148][1752..1764]={138, 144, 145, 146, 147, 148, 149, 150, 40: 151, 152, 153, 154, 155} 40: excls[149][1765..1775]={144, 146, 147, 148, 149, 150, 151, 152, 40: 153, 154, 155} 40: excls[150][1776..1786]={144, 146, 147, 148, 149, 150, 151, 152, 40: 153, 154, 155} 40: excls[151][1787..1794]={146, 148, 149, 150, 151, 152, 153, 154} 40: excls[152][1795..1802]={146, 148, 149, 150, 151, 152, 153, 154} 40: excls[153][1803..1810]={146, 148, 149, 150, 151, 152, 153, 154} 40: excls[154][1811..1821]={144, 146, 147, 148, 149, 150, 151, 152, 40: 153, 154, 155} 40: excls[155][1822..1827]={146, 148, 149, 150, 154, 155} 40: Bond: 40: nr: 468 40: iatoms: 40: 0 type=100 (BONDS) 0 1 40: 1 type=100 (BONDS) 0 2 40: 2 type=100 (BONDS) 0 3 40: 3 type=101 (BONDS) 0 4 40: 4 type=102 (BONDS) 4 5 40: 5 type=103 (BONDS) 4 6 40: 6 type=104 (BONDS) 4 22 40: 7 type=102 (BONDS) 6 7 40: 8 type=102 (BONDS) 6 8 40: 9 type=103 (BONDS) 6 9 40: 10 type=102 (BONDS) 9 10 40: 11 type=102 (BONDS) 9 11 40: 12 type=103 (BONDS) 9 12 40: 13 type=102 (BONDS) 12 13 40: 14 type=102 (BONDS) 12 14 40: 15 type=103 (BONDS) 12 15 40: 16 type=102 (BONDS) 15 16 40: 17 type=102 (BONDS) 15 17 40: 18 type=101 (BONDS) 15 18 40: 19 type=100 (BONDS) 18 19 40: 20 type=100 (BONDS) 18 20 40: 21 type=100 (BONDS) 18 21 40: 22 type=105 (BONDS) 22 23 40: 23 type=106 (BONDS) 22 24 40: 24 type=100 (BONDS) 24 25 40: 25 type=107 (BONDS) 24 26 40: 26 type=102 (BONDS) 26 27 40: 27 type=103 (BONDS) 26 28 40: 28 type=104 (BONDS) 26 38 40: 29 type=102 (BONDS) 28 29 40: 30 type=103 (BONDS) 28 30 40: 31 type=103 (BONDS) 28 34 40: 32 type=102 (BONDS) 30 31 40: 33 type=102 (BONDS) 30 32 40: 34 type=102 (BONDS) 30 33 40: 35 type=102 (BONDS) 34 35 40: 36 type=102 (BONDS) 34 36 40: 37 type=102 (BONDS) 34 37 40: 38 type=105 (BONDS) 38 39 40: 39 type=106 (BONDS) 38 40 40: 40 type=100 (BONDS) 40 41 40: 41 type=107 (BONDS) 40 42 40: 42 type=102 (BONDS) 42 43 40: 43 type=103 (BONDS) 42 44 40: 44 type=104 (BONDS) 42 58 40: 45 type=102 (BONDS) 44 45 40: 46 type=102 (BONDS) 44 46 40: 47 type=108 (BONDS) 44 47 40: 48 type=109 (BONDS) 47 48 40: 49 type=109 (BONDS) 47 50 40: 50 type=110 (BONDS) 48 49 40: 51 type=109 (BONDS) 48 52 40: 52 type=110 (BONDS) 50 51 40: 53 type=109 (BONDS) 50 54 40: 54 type=110 (BONDS) 52 53 40: 55 type=109 (BONDS) 52 56 40: 56 type=110 (BONDS) 54 55 40: 57 type=109 (BONDS) 54 56 40: 58 type=110 (BONDS) 56 57 40: 59 type=105 (BONDS) 58 59 40: 60 type=106 (BONDS) 58 60 40: 61 type=100 (BONDS) 60 61 40: 62 type=107 (BONDS) 60 62 40: 63 type=102 (BONDS) 62 63 40: 64 type=102 (BONDS) 62 64 40: 65 type=104 (BONDS) 62 65 40: 66 type=105 (BONDS) 65 66 40: 67 type=106 (BONDS) 65 67 40: 68 type=100 (BONDS) 67 68 40: 69 type=107 (BONDS) 67 69 40: 70 type=102 (BONDS) 69 70 40: 71 type=103 (BONDS) 69 71 40: 72 type=104 (BONDS) 69 89 40: 73 type=102 (BONDS) 71 72 40: 74 type=102 (BONDS) 71 73 40: 75 type=103 (BONDS) 71 74 40: 76 type=102 (BONDS) 74 75 40: 77 type=102 (BONDS) 74 76 40: 78 type=103 (BONDS) 74 77 40: 79 type=102 (BONDS) 77 78 40: 80 type=102 (BONDS) 77 79 40: 81 type=111 (BONDS) 77 80 40: 82 type=100 (BONDS) 80 81 40: 83 type=112 (BONDS) 80 82 40: 84 type=112 (BONDS) 82 83 40: 85 type=112 (BONDS) 82 86 40: 86 type=100 (BONDS) 83 84 40: 87 type=100 (BONDS) 83 85 40: 88 type=100 (BONDS) 86 87 40: 89 type=100 (BONDS) 86 88 40: 90 type=105 (BONDS) 89 90 40: 91 type=106 (BONDS) 89 91 40: 92 type=100 (BONDS) 91 92 40: 93 type=107 (BONDS) 91 93 40: 94 type=102 (BONDS) 93 94 40: 95 type=103 (BONDS) 93 95 40: 96 type=104 (BONDS) 93 100 40: 97 type=102 (BONDS) 95 96 40: 98 type=102 (BONDS) 95 97 40: 99 type=113 (BONDS) 95 98 40: 100 type=114 (BONDS) 98 99 40: 101 type=105 (BONDS) 100 101 40: 102 type=106 (BONDS) 100 102 40: 103 type=100 (BONDS) 102 103 40: 104 type=107 (BONDS) 102 104 40: 105 type=102 (BONDS) 104 105 40: 106 type=103 (BONDS) 104 106 40: 107 type=104 (BONDS) 104 115 40: 108 type=102 (BONDS) 106 107 40: 109 type=102 (BONDS) 106 108 40: 110 type=103 (BONDS) 106 109 40: 111 type=102 (BONDS) 109 110 40: 112 type=102 (BONDS) 109 111 40: 113 type=104 (BONDS) 109 112 40: 114 type=115 (BONDS) 112 113 40: 115 type=115 (BONDS) 112 114 40: 116 type=105 (BONDS) 115 116 40: 117 type=106 (BONDS) 115 117 40: 118 type=100 (BONDS) 117 118 40: 119 type=107 (BONDS) 117 119 40: 120 type=102 (BONDS) 119 120 40: 121 type=103 (BONDS) 119 121 40: 122 type=104 (BONDS) 119 134 40: 123 type=102 (BONDS) 121 122 40: 124 type=102 (BONDS) 121 123 40: 125 type=103 (BONDS) 121 124 40: 126 type=102 (BONDS) 124 125 40: 127 type=103 (BONDS) 124 126 40: 128 type=103 (BONDS) 124 130 40: 129 type=102 (BONDS) 126 127 40: 130 type=102 (BONDS) 126 128 40: 131 type=102 (BONDS) 126 129 40: 132 type=102 (BONDS) 130 131 40: 133 type=102 (BONDS) 130 132 40: 134 type=102 (BONDS) 130 133 40: 135 type=105 (BONDS) 134 135 40: 136 type=106 (BONDS) 134 136 40: 137 type=100 (BONDS) 136 137 40: 138 type=107 (BONDS) 136 138 40: 139 type=102 (BONDS) 138 139 40: 140 type=103 (BONDS) 138 140 40: 141 type=104 (BONDS) 138 144 40: 142 type=102 (BONDS) 140 141 40: 143 type=102 (BONDS) 140 142 40: 144 type=102 (BONDS) 140 143 40: 145 type=105 (BONDS) 144 145 40: 146 type=106 (BONDS) 144 146 40: 147 type=100 (BONDS) 146 147 40: 148 type=107 (BONDS) 146 148 40: 149 type=102 (BONDS) 148 149 40: 150 type=103 (BONDS) 148 150 40: 151 type=104 (BONDS) 148 154 40: 152 type=102 (BONDS) 150 151 40: 153 type=102 (BONDS) 150 152 40: 154 type=102 (BONDS) 150 153 40: 155 type=105 (BONDS) 154 155 40: G96Bond: 40: nr: 0 40: Morse: 40: nr: 0 40: Cubic Bonds: 40: nr: 0 40: Connect Bonds: 40: nr: 0 40: Harmonic Pot.: 40: nr: 0 40: FENE Bonds: 40: nr: 0 40: Tab. Bonds: 40: nr: 0 40: Tab. Bonds NC: 40: nr: 0 40: Restraint Pot.: 40: nr: 0 40: Angle: 40: nr: 1124 40: iatoms: 40: 0 type=116 (ANGLES) 1 0 2 40: 1 type=116 (ANGLES) 1 0 3 40: 2 type=116 (ANGLES) 1 0 4 40: 3 type=116 (ANGLES) 2 0 3 40: 4 type=116 (ANGLES) 2 0 4 40: 5 type=116 (ANGLES) 3 0 4 40: 6 type=116 (ANGLES) 0 4 5 40: 7 type=117 (ANGLES) 0 4 6 40: 8 type=117 (ANGLES) 0 4 22 40: 9 type=118 (ANGLES) 5 4 6 40: 10 type=116 (ANGLES) 5 4 22 40: 11 type=119 (ANGLES) 6 4 22 40: 12 type=118 (ANGLES) 4 6 7 40: 13 type=118 (ANGLES) 4 6 8 40: 14 type=120 (ANGLES) 4 6 9 40: 15 type=121 (ANGLES) 7 6 8 40: 16 type=118 (ANGLES) 7 6 9 40: 17 type=118 (ANGLES) 8 6 9 40: 18 type=118 (ANGLES) 6 9 10 40: 19 type=118 (ANGLES) 6 9 11 40: 20 type=120 (ANGLES) 6 9 12 40: 21 type=121 (ANGLES) 10 9 11 40: 22 type=118 (ANGLES) 10 9 12 40: 23 type=118 (ANGLES) 11 9 12 40: 24 type=118 (ANGLES) 9 12 13 40: 25 type=118 (ANGLES) 9 12 14 40: 26 type=120 (ANGLES) 9 12 15 40: 27 type=121 (ANGLES) 13 12 14 40: 28 type=118 (ANGLES) 13 12 15 40: 29 type=118 (ANGLES) 14 12 15 40: 30 type=118 (ANGLES) 12 15 16 40: 31 type=118 (ANGLES) 12 15 17 40: 32 type=117 (ANGLES) 12 15 18 40: 33 type=121 (ANGLES) 16 15 17 40: 34 type=116 (ANGLES) 16 15 18 40: 35 type=116 (ANGLES) 17 15 18 40: 36 type=116 (ANGLES) 15 18 19 40: 37 type=116 (ANGLES) 15 18 20 40: 38 type=116 (ANGLES) 15 18 21 40: 39 type=116 (ANGLES) 19 18 20 40: 40 type=116 (ANGLES) 19 18 21 40: 41 type=116 (ANGLES) 20 18 21 40: 42 type=122 (ANGLES) 4 22 23 40: 43 type=123 (ANGLES) 4 22 24 40: 44 type=124 (ANGLES) 23 22 24 40: 45 type=125 (ANGLES) 22 24 25 40: 46 type=126 (ANGLES) 22 24 26 40: 47 type=127 (ANGLES) 25 24 26 40: 48 type=116 (ANGLES) 24 26 27 40: 49 type=128 (ANGLES) 24 26 28 40: 50 type=129 (ANGLES) 24 26 38 40: 51 type=118 (ANGLES) 27 26 28 40: 52 type=116 (ANGLES) 27 26 38 40: 53 type=119 (ANGLES) 28 26 38 40: 54 type=118 (ANGLES) 26 28 29 40: 55 type=120 (ANGLES) 26 28 30 40: 56 type=120 (ANGLES) 26 28 34 40: 57 type=118 (ANGLES) 29 28 30 40: 58 type=118 (ANGLES) 29 28 34 40: 59 type=120 (ANGLES) 30 28 34 40: 60 type=118 (ANGLES) 28 30 31 40: 61 type=118 (ANGLES) 28 30 32 40: 62 type=118 (ANGLES) 28 30 33 40: 63 type=121 (ANGLES) 31 30 32 40: 64 type=121 (ANGLES) 31 30 33 40: 65 type=121 (ANGLES) 32 30 33 40: 66 type=118 (ANGLES) 28 34 35 40: 67 type=118 (ANGLES) 28 34 36 40: 68 type=118 (ANGLES) 28 34 37 40: 69 type=121 (ANGLES) 35 34 36 40: 70 type=121 (ANGLES) 35 34 37 40: 71 type=121 (ANGLES) 36 34 37 40: 72 type=122 (ANGLES) 26 38 39 40: 73 type=123 (ANGLES) 26 38 40 40: 74 type=124 (ANGLES) 39 38 40 40: 75 type=125 (ANGLES) 38 40 41 40: 76 type=126 (ANGLES) 38 40 42 40: 77 type=127 (ANGLES) 41 40 42 40: 78 type=116 (ANGLES) 40 42 43 40: 79 type=128 (ANGLES) 40 42 44 40: 80 type=129 (ANGLES) 40 42 58 40: 81 type=118 (ANGLES) 43 42 44 40: 82 type=116 (ANGLES) 43 42 58 40: 83 type=119 (ANGLES) 44 42 58 40: 84 type=118 (ANGLES) 42 44 45 40: 85 type=118 (ANGLES) 42 44 46 40: 86 type=130 (ANGLES) 42 44 47 40: 87 type=121 (ANGLES) 45 44 46 40: 88 type=116 (ANGLES) 45 44 47 40: 89 type=116 (ANGLES) 46 44 47 40: 90 type=131 (ANGLES) 44 47 48 40: 91 type=131 (ANGLES) 44 47 50 40: 92 type=132 (ANGLES) 48 47 50 40: 93 type=133 (ANGLES) 47 48 49 40: 94 type=132 (ANGLES) 47 48 52 40: 95 type=133 (ANGLES) 49 48 52 40: 96 type=133 (ANGLES) 47 50 51 40: 97 type=132 (ANGLES) 47 50 54 40: 98 type=133 (ANGLES) 51 50 54 40: 99 type=133 (ANGLES) 48 52 53 40: 100 type=132 (ANGLES) 48 52 56 40: 101 type=133 (ANGLES) 53 52 56 40: 102 type=133 (ANGLES) 50 54 55 40: 103 type=132 (ANGLES) 50 54 56 40: 104 type=133 (ANGLES) 55 54 56 40: 105 type=132 (ANGLES) 52 56 54 40: 106 type=133 (ANGLES) 52 56 57 40: 107 type=133 (ANGLES) 54 56 57 40: 108 type=122 (ANGLES) 42 58 59 40: 109 type=123 (ANGLES) 42 58 60 40: 110 type=124 (ANGLES) 59 58 60 40: 111 type=125 (ANGLES) 58 60 61 40: 112 type=126 (ANGLES) 58 60 62 40: 113 type=127 (ANGLES) 61 60 62 40: 114 type=116 (ANGLES) 60 62 63 40: 115 type=116 (ANGLES) 60 62 64 40: 116 type=129 (ANGLES) 60 62 65 40: 117 type=121 (ANGLES) 63 62 64 40: 118 type=116 (ANGLES) 63 62 65 40: 119 type=116 (ANGLES) 64 62 65 40: 120 type=122 (ANGLES) 62 65 66 40: 121 type=123 (ANGLES) 62 65 67 40: 122 type=124 (ANGLES) 66 65 67 40: 123 type=125 (ANGLES) 65 67 68 40: 124 type=126 (ANGLES) 65 67 69 40: 125 type=127 (ANGLES) 68 67 69 40: 126 type=116 (ANGLES) 67 69 70 40: 127 type=128 (ANGLES) 67 69 71 40: 128 type=129 (ANGLES) 67 69 89 40: 129 type=118 (ANGLES) 70 69 71 40: 130 type=116 (ANGLES) 70 69 89 40: 131 type=119 (ANGLES) 71 69 89 40: 132 type=118 (ANGLES) 69 71 72 40: 133 type=118 (ANGLES) 69 71 73 40: 134 type=120 (ANGLES) 69 71 74 40: 135 type=121 (ANGLES) 72 71 73 40: 136 type=118 (ANGLES) 72 71 74 40: 137 type=118 (ANGLES) 73 71 74 40: 138 type=118 (ANGLES) 71 74 75 40: 139 type=118 (ANGLES) 71 74 76 40: 140 type=120 (ANGLES) 71 74 77 40: 141 type=121 (ANGLES) 75 74 76 40: 142 type=118 (ANGLES) 75 74 77 40: 143 type=118 (ANGLES) 76 74 77 40: 144 type=118 (ANGLES) 74 77 78 40: 145 type=118 (ANGLES) 74 77 79 40: 146 type=117 (ANGLES) 74 77 80 40: 147 type=121 (ANGLES) 78 77 79 40: 148 type=116 (ANGLES) 78 77 80 40: 149 type=116 (ANGLES) 79 77 80 40: 150 type=134 (ANGLES) 77 80 81 40: 151 type=135 (ANGLES) 77 80 82 40: 152 type=133 (ANGLES) 81 80 82 40: 153 type=131 (ANGLES) 80 82 83 40: 154 type=131 (ANGLES) 80 82 86 40: 155 type=131 (ANGLES) 83 82 86 40: 156 type=133 (ANGLES) 82 83 84 40: 157 type=133 (ANGLES) 82 83 85 40: 158 type=133 (ANGLES) 84 83 85 40: 159 type=133 (ANGLES) 82 86 87 40: 160 type=133 (ANGLES) 82 86 88 40: 161 type=133 (ANGLES) 87 86 88 40: 162 type=122 (ANGLES) 69 89 90 40: 163 type=123 (ANGLES) 69 89 91 40: 164 type=124 (ANGLES) 90 89 91 40: 165 type=125 (ANGLES) 89 91 92 40: 166 type=126 (ANGLES) 89 91 93 40: 167 type=127 (ANGLES) 92 91 93 40: 168 type=116 (ANGLES) 91 93 94 40: 169 type=128 (ANGLES) 91 93 95 40: 170 type=129 (ANGLES) 91 93 100 40: 171 type=118 (ANGLES) 94 93 95 40: 172 type=116 (ANGLES) 94 93 100 40: 173 type=119 (ANGLES) 95 93 100 40: 174 type=118 (ANGLES) 93 95 96 40: 175 type=118 (ANGLES) 93 95 97 40: 176 type=136 (ANGLES) 93 95 98 40: 177 type=121 (ANGLES) 96 95 97 40: 178 type=116 (ANGLES) 96 95 98 40: 179 type=116 (ANGLES) 97 95 98 40: 180 type=137 (ANGLES) 95 98 99 40: 181 type=122 (ANGLES) 93 100 101 40: 182 type=123 (ANGLES) 93 100 102 40: 183 type=124 (ANGLES) 101 100 102 40: 184 type=125 (ANGLES) 100 102 103 40: 185 type=126 (ANGLES) 100 102 104 40: 186 type=127 (ANGLES) 103 102 104 40: 187 type=116 (ANGLES) 102 104 105 40: 188 type=128 (ANGLES) 102 104 106 40: 189 type=129 (ANGLES) 102 104 115 40: 190 type=118 (ANGLES) 105 104 106 40: 191 type=116 (ANGLES) 105 104 115 40: 192 type=119 (ANGLES) 106 104 115 40: 193 type=118 (ANGLES) 104 106 107 40: 194 type=118 (ANGLES) 104 106 108 40: 195 type=120 (ANGLES) 104 106 109 40: 196 type=121 (ANGLES) 107 106 108 40: 197 type=118 (ANGLES) 107 106 109 40: 198 type=118 (ANGLES) 108 106 109 40: 199 type=118 (ANGLES) 106 109 110 40: 200 type=118 (ANGLES) 106 109 111 40: 201 type=119 (ANGLES) 106 109 112 40: 202 type=121 (ANGLES) 110 109 111 40: 203 type=116 (ANGLES) 110 109 112 40: 204 type=116 (ANGLES) 111 109 112 40: 205 type=138 (ANGLES) 109 112 113 40: 206 type=138 (ANGLES) 109 112 114 40: 207 type=139 (ANGLES) 113 112 114 40: 208 type=122 (ANGLES) 104 115 116 40: 209 type=123 (ANGLES) 104 115 117 40: 210 type=124 (ANGLES) 116 115 117 40: 211 type=125 (ANGLES) 115 117 118 40: 212 type=126 (ANGLES) 115 117 119 40: 213 type=127 (ANGLES) 118 117 119 40: 214 type=116 (ANGLES) 117 119 120 40: 215 type=128 (ANGLES) 117 119 121 40: 216 type=129 (ANGLES) 117 119 134 40: 217 type=118 (ANGLES) 120 119 121 40: 218 type=116 (ANGLES) 120 119 134 40: 219 type=119 (ANGLES) 121 119 134 40: 220 type=118 (ANGLES) 119 121 122 40: 221 type=118 (ANGLES) 119 121 123 40: 222 type=120 (ANGLES) 119 121 124 40: 223 type=121 (ANGLES) 122 121 123 40: 224 type=118 (ANGLES) 122 121 124 40: 225 type=118 (ANGLES) 123 121 124 40: 226 type=118 (ANGLES) 121 124 125 40: 227 type=120 (ANGLES) 121 124 126 40: 228 type=120 (ANGLES) 121 124 130 40: 229 type=118 (ANGLES) 125 124 126 40: 230 type=118 (ANGLES) 125 124 130 40: 231 type=120 (ANGLES) 126 124 130 40: 232 type=118 (ANGLES) 124 126 127 40: 233 type=118 (ANGLES) 124 126 128 40: 234 type=118 (ANGLES) 124 126 129 40: 235 type=121 (ANGLES) 127 126 128 40: 236 type=121 (ANGLES) 127 126 129 40: 237 type=121 (ANGLES) 128 126 129 40: 238 type=118 (ANGLES) 124 130 131 40: 239 type=118 (ANGLES) 124 130 132 40: 240 type=118 (ANGLES) 124 130 133 40: 241 type=121 (ANGLES) 131 130 132 40: 242 type=121 (ANGLES) 131 130 133 40: 243 type=121 (ANGLES) 132 130 133 40: 244 type=122 (ANGLES) 119 134 135 40: 245 type=123 (ANGLES) 119 134 136 40: 246 type=124 (ANGLES) 135 134 136 40: 247 type=125 (ANGLES) 134 136 137 40: 248 type=126 (ANGLES) 134 136 138 40: 249 type=127 (ANGLES) 137 136 138 40: 250 type=116 (ANGLES) 136 138 139 40: 251 type=128 (ANGLES) 136 138 140 40: 252 type=129 (ANGLES) 136 138 144 40: 253 type=118 (ANGLES) 139 138 140 40: 254 type=116 (ANGLES) 139 138 144 40: 255 type=119 (ANGLES) 140 138 144 40: 256 type=118 (ANGLES) 138 140 141 40: 257 type=118 (ANGLES) 138 140 142 40: 258 type=118 (ANGLES) 138 140 143 40: 259 type=121 (ANGLES) 141 140 142 40: 260 type=121 (ANGLES) 141 140 143 40: 261 type=121 (ANGLES) 142 140 143 40: 262 type=122 (ANGLES) 138 144 145 40: 263 type=123 (ANGLES) 138 144 146 40: 264 type=124 (ANGLES) 145 144 146 40: 265 type=125 (ANGLES) 144 146 147 40: 266 type=126 (ANGLES) 144 146 148 40: 267 type=127 (ANGLES) 147 146 148 40: 268 type=116 (ANGLES) 146 148 149 40: 269 type=128 (ANGLES) 146 148 150 40: 270 type=129 (ANGLES) 146 148 154 40: 271 type=118 (ANGLES) 149 148 150 40: 272 type=116 (ANGLES) 149 148 154 40: 273 type=119 (ANGLES) 150 148 154 40: 274 type=118 (ANGLES) 148 150 151 40: 275 type=118 (ANGLES) 148 150 152 40: 276 type=118 (ANGLES) 148 150 153 40: 277 type=121 (ANGLES) 151 150 152 40: 278 type=121 (ANGLES) 151 150 153 40: 279 type=121 (ANGLES) 152 150 153 40: 280 type=122 (ANGLES) 148 154 155 40: G96Angle: 40: nr: 0 40: Restricted Angles: 40: nr: 0 40: Lin. Angle: 40: nr: 0 40: Bond-Cross: 40: nr: 0 40: BA-Cross: 40: nr: 0 40: U-B: 40: nr: 0 40: Quartic Angles: 40: nr: 0 40: Tab. Angles: 40: nr: 0 40: Proper Dih.: 40: nr: 145 40: iatoms: 40: 0 type=140 (PDIHS) 4 24 22 23 40: 1 type=141 (PDIHS) 22 26 24 25 40: 2 type=140 (PDIHS) 26 40 38 39 40: 3 type=141 (PDIHS) 38 42 40 41 40: 4 type=140 (PDIHS) 42 60 58 59 40: 5 type=142 (PDIHS) 44 47 50 48 40: 6 type=142 (PDIHS) 47 52 48 49 40: 7 type=142 (PDIHS) 47 54 50 51 40: 8 type=142 (PDIHS) 48 56 52 53 40: 9 type=142 (PDIHS) 50 56 54 55 40: 10 type=142 (PDIHS) 52 54 56 57 40: 11 type=141 (PDIHS) 58 62 60 61 40: 12 type=140 (PDIHS) 62 67 65 66 40: 13 type=141 (PDIHS) 65 69 67 68 40: 14 type=140 (PDIHS) 69 91 89 90 40: 15 type=141 (PDIHS) 77 82 80 81 40: 16 type=140 (PDIHS) 80 83 82 86 40: 17 type=141 (PDIHS) 82 84 83 85 40: 18 type=141 (PDIHS) 82 87 86 88 40: 19 type=141 (PDIHS) 89 93 91 92 40: 20 type=140 (PDIHS) 93 102 100 101 40: 21 type=141 (PDIHS) 100 104 102 103 40: 22 type=140 (PDIHS) 104 117 115 116 40: 23 type=140 (PDIHS) 109 113 112 114 40: 24 type=141 (PDIHS) 115 119 117 118 40: 25 type=140 (PDIHS) 119 136 134 135 40: 26 type=141 (PDIHS) 134 138 136 137 40: 27 type=140 (PDIHS) 138 146 144 145 40: 28 type=141 (PDIHS) 144 148 146 147 40: Ryckaert-Bell.: 40: nr: 1565 40: iatoms: 40: 0 type=143 (RBDIHS) 1 0 4 5 40: 1 type=144 (RBDIHS) 1 0 4 6 40: 2 type=144 (RBDIHS) 1 0 4 22 40: 3 type=143 (RBDIHS) 2 0 4 5 40: 4 type=144 (RBDIHS) 2 0 4 6 40: 5 type=144 (RBDIHS) 2 0 4 22 40: 6 type=143 (RBDIHS) 3 0 4 5 40: 7 type=144 (RBDIHS) 3 0 4 6 40: 8 type=144 (RBDIHS) 3 0 4 22 40: 9 type=145 (RBDIHS) 0 4 6 9 40: 10 type=146 (RBDIHS) 22 4 6 9 40: 11 type=147 (RBDIHS) 0 4 6 7 40: 12 type=147 (RBDIHS) 0 4 6 8 40: 13 type=148 (RBDIHS) 5 4 6 7 40: 14 type=148 (RBDIHS) 5 4 6 8 40: 15 type=148 (RBDIHS) 5 4 6 9 40: 16 type=149 (RBDIHS) 22 4 6 7 40: 17 type=149 (RBDIHS) 22 4 6 8 40: 18 type=150 (RBDIHS) 0 4 22 24 40: 19 type=151 (RBDIHS) 6 4 22 24 40: 20 type=148 (RBDIHS) 4 6 9 10 40: 21 type=148 (RBDIHS) 4 6 9 11 40: 22 type=152 (RBDIHS) 4 6 9 12 40: 23 type=148 (RBDIHS) 7 6 9 10 40: 24 type=148 (RBDIHS) 7 6 9 11 40: 25 type=148 (RBDIHS) 7 6 9 12 40: 26 type=148 (RBDIHS) 8 6 9 10 40: 27 type=148 (RBDIHS) 8 6 9 11 40: 28 type=148 (RBDIHS) 8 6 9 12 40: 29 type=148 (RBDIHS) 6 9 12 13 40: 30 type=148 (RBDIHS) 6 9 12 14 40: 31 type=152 (RBDIHS) 6 9 12 15 40: 32 type=148 (RBDIHS) 10 9 12 13 40: 33 type=148 (RBDIHS) 10 9 12 14 40: 34 type=148 (RBDIHS) 10 9 12 15 40: 35 type=148 (RBDIHS) 11 9 12 13 40: 36 type=148 (RBDIHS) 11 9 12 14 40: 37 type=148 (RBDIHS) 11 9 12 15 40: 38 type=148 (RBDIHS) 9 12 15 16 40: 39 type=148 (RBDIHS) 9 12 15 17 40: 40 type=153 (RBDIHS) 9 12 15 18 40: 41 type=148 (RBDIHS) 13 12 15 16 40: 42 type=148 (RBDIHS) 13 12 15 17 40: 43 type=154 (RBDIHS) 13 12 15 18 40: 44 type=148 (RBDIHS) 14 12 15 16 40: 45 type=148 (RBDIHS) 14 12 15 17 40: 46 type=154 (RBDIHS) 14 12 15 18 40: 47 type=144 (RBDIHS) 12 15 18 19 40: 48 type=144 (RBDIHS) 12 15 18 20 40: 49 type=144 (RBDIHS) 12 15 18 21 40: 50 type=143 (RBDIHS) 16 15 18 19 40: 51 type=143 (RBDIHS) 16 15 18 20 40: 52 type=143 (RBDIHS) 16 15 18 21 40: 53 type=143 (RBDIHS) 17 15 18 19 40: 54 type=143 (RBDIHS) 17 15 18 20 40: 55 type=143 (RBDIHS) 17 15 18 21 40: 56 type=155 (RBDIHS) 4 22 24 25 40: 57 type=156 (RBDIHS) 4 22 24 26 40: 58 type=155 (RBDIHS) 23 22 24 25 40: 59 type=157 (RBDIHS) 23 22 24 26 40: 60 type=158 (RBDIHS) 22 24 26 28 40: 61 type=159 (RBDIHS) 22 24 26 38 40: 62 type=160 (RBDIHS) 24 26 28 30 40: 63 type=160 (RBDIHS) 24 26 28 34 40: 64 type=161 (RBDIHS) 38 26 28 30 40: 65 type=161 (RBDIHS) 38 26 28 34 40: 66 type=147 (RBDIHS) 24 26 28 29 40: 67 type=148 (RBDIHS) 27 26 28 29 40: 68 type=148 (RBDIHS) 27 26 28 30 40: 69 type=148 (RBDIHS) 27 26 28 34 40: 70 type=149 (RBDIHS) 38 26 28 29 40: 71 type=150 (RBDIHS) 24 26 38 40 40: 72 type=151 (RBDIHS) 28 26 38 40 40: 73 type=148 (RBDIHS) 26 28 30 31 40: 74 type=148 (RBDIHS) 26 28 30 32 40: 75 type=148 (RBDIHS) 26 28 30 33 40: 76 type=148 (RBDIHS) 29 28 30 31 40: 77 type=148 (RBDIHS) 29 28 30 32 40: 78 type=148 (RBDIHS) 29 28 30 33 40: 79 type=148 (RBDIHS) 34 28 30 31 40: 80 type=148 (RBDIHS) 34 28 30 32 40: 81 type=148 (RBDIHS) 34 28 30 33 40: 82 type=148 (RBDIHS) 26 28 34 35 40: 83 type=148 (RBDIHS) 26 28 34 36 40: 84 type=148 (RBDIHS) 26 28 34 37 40: 85 type=148 (RBDIHS) 29 28 34 35 40: 86 type=148 (RBDIHS) 29 28 34 36 40: 87 type=148 (RBDIHS) 29 28 34 37 40: 88 type=148 (RBDIHS) 30 28 34 35 40: 89 type=148 (RBDIHS) 30 28 34 36 40: 90 type=148 (RBDIHS) 30 28 34 37 40: 91 type=155 (RBDIHS) 26 38 40 41 40: 92 type=156 (RBDIHS) 26 38 40 42 40: 93 type=155 (RBDIHS) 39 38 40 41 40: 94 type=157 (RBDIHS) 39 38 40 42 40: 95 type=158 (RBDIHS) 38 40 42 44 40: 96 type=159 (RBDIHS) 38 40 42 58 40: 97 type=147 (RBDIHS) 40 42 44 45 40: 98 type=147 (RBDIHS) 40 42 44 46 40: 99 type=162 (RBDIHS) 40 42 44 47 40: 100 type=148 (RBDIHS) 43 42 44 45 40: 101 type=148 (RBDIHS) 43 42 44 46 40: 102 type=163 (RBDIHS) 43 42 44 47 40: 103 type=149 (RBDIHS) 58 42 44 45 40: 104 type=149 (RBDIHS) 58 42 44 46 40: 105 type=164 (RBDIHS) 58 42 44 47 40: 106 type=150 (RBDIHS) 40 42 58 60 40: 107 type=151 (RBDIHS) 44 42 58 60 40: 108 type=165 (RBDIHS) 44 47 48 49 40: 109 type=165 (RBDIHS) 44 47 48 52 40: 110 type=165 (RBDIHS) 50 47 48 49 40: 111 type=165 (RBDIHS) 50 47 48 52 40: 112 type=165 (RBDIHS) 44 47 50 51 40: 113 type=165 (RBDIHS) 44 47 50 54 40: 114 type=165 (RBDIHS) 48 47 50 51 40: 115 type=165 (RBDIHS) 48 47 50 54 40: 116 type=165 (RBDIHS) 47 48 52 53 40: 117 type=165 (RBDIHS) 47 48 52 56 40: 118 type=165 (RBDIHS) 49 48 52 53 40: 119 type=165 (RBDIHS) 49 48 52 56 40: 120 type=165 (RBDIHS) 47 50 54 55 40: 121 type=165 (RBDIHS) 47 50 54 56 40: 122 type=165 (RBDIHS) 51 50 54 55 40: 123 type=165 (RBDIHS) 51 50 54 56 40: 124 type=165 (RBDIHS) 48 52 56 54 40: 125 type=165 (RBDIHS) 48 52 56 57 40: 126 type=165 (RBDIHS) 53 52 56 54 40: 127 type=165 (RBDIHS) 53 52 56 57 40: 128 type=165 (RBDIHS) 50 54 56 52 40: 129 type=165 (RBDIHS) 50 54 56 57 40: 130 type=165 (RBDIHS) 55 54 56 52 40: 131 type=165 (RBDIHS) 55 54 56 57 40: 132 type=155 (RBDIHS) 42 58 60 61 40: 133 type=156 (RBDIHS) 42 58 60 62 40: 134 type=155 (RBDIHS) 59 58 60 61 40: 135 type=157 (RBDIHS) 59 58 60 62 40: 136 type=159 (RBDIHS) 58 60 62 65 40: 137 type=150 (RBDIHS) 60 62 65 67 40: 138 type=155 (RBDIHS) 62 65 67 68 40: 139 type=156 (RBDIHS) 62 65 67 69 40: 140 type=155 (RBDIHS) 66 65 67 68 40: 141 type=157 (RBDIHS) 66 65 67 69 40: 142 type=158 (RBDIHS) 65 67 69 71 40: 143 type=159 (RBDIHS) 65 67 69 89 40: 144 type=166 (RBDIHS) 67 69 71 74 40: 145 type=167 (RBDIHS) 89 69 71 74 40: 146 type=147 (RBDIHS) 67 69 71 72 40: 147 type=147 (RBDIHS) 67 69 71 73 40: 148 type=148 (RBDIHS) 70 69 71 72 40: 149 type=148 (RBDIHS) 70 69 71 73 40: 150 type=148 (RBDIHS) 70 69 71 74 40: 151 type=149 (RBDIHS) 89 69 71 72 40: 152 type=149 (RBDIHS) 89 69 71 73 40: 153 type=150 (RBDIHS) 67 69 89 91 40: 154 type=151 (RBDIHS) 71 69 89 91 40: 155 type=148 (RBDIHS) 69 71 74 75 40: 156 type=148 (RBDIHS) 69 71 74 76 40: 157 type=152 (RBDIHS) 69 71 74 77 40: 158 type=148 (RBDIHS) 72 71 74 75 40: 159 type=148 (RBDIHS) 72 71 74 76 40: 160 type=148 (RBDIHS) 72 71 74 77 40: 161 type=148 (RBDIHS) 73 71 74 75 40: 162 type=148 (RBDIHS) 73 71 74 76 40: 163 type=148 (RBDIHS) 73 71 74 77 40: 164 type=148 (RBDIHS) 71 74 77 78 40: 165 type=148 (RBDIHS) 71 74 77 79 40: 166 type=153 (RBDIHS) 71 74 77 80 40: 167 type=148 (RBDIHS) 75 74 77 78 40: 168 type=148 (RBDIHS) 75 74 77 79 40: 169 type=168 (RBDIHS) 75 74 77 80 40: 170 type=148 (RBDIHS) 76 74 77 78 40: 171 type=148 (RBDIHS) 76 74 77 79 40: 172 type=168 (RBDIHS) 76 74 77 80 40: 173 type=169 (RBDIHS) 74 77 80 81 40: 174 type=170 (RBDIHS) 74 77 80 82 40: 175 type=171 (RBDIHS) 78 77 80 82 40: 176 type=171 (RBDIHS) 79 77 80 82 40: 177 type=172 (RBDIHS) 77 80 82 83 40: 178 type=172 (RBDIHS) 77 80 82 86 40: 179 type=173 (RBDIHS) 81 80 82 83 40: 180 type=173 (RBDIHS) 81 80 82 86 40: 181 type=173 (RBDIHS) 80 82 83 84 40: 182 type=173 (RBDIHS) 80 82 83 85 40: 183 type=173 (RBDIHS) 86 82 83 84 40: 184 type=173 (RBDIHS) 86 82 83 85 40: 185 type=173 (RBDIHS) 80 82 86 87 40: 186 type=173 (RBDIHS) 80 82 86 88 40: 187 type=173 (RBDIHS) 83 82 86 87 40: 188 type=173 (RBDIHS) 83 82 86 88 40: 189 type=155 (RBDIHS) 69 89 91 92 40: 190 type=156 (RBDIHS) 69 89 91 93 40: 191 type=155 (RBDIHS) 90 89 91 92 40: 192 type=157 (RBDIHS) 90 89 91 93 40: 193 type=158 (RBDIHS) 89 91 93 95 40: 194 type=159 (RBDIHS) 89 91 93 100 40: 195 type=174 (RBDIHS) 91 93 95 98 40: 196 type=175 (RBDIHS) 100 93 95 98 40: 197 type=147 (RBDIHS) 91 93 95 96 40: 198 type=147 (RBDIHS) 91 93 95 97 40: 199 type=148 (RBDIHS) 94 93 95 96 40: 200 type=148 (RBDIHS) 94 93 95 97 40: 201 type=176 (RBDIHS) 94 93 95 98 40: 202 type=149 (RBDIHS) 100 93 95 96 40: 203 type=149 (RBDIHS) 100 93 95 97 40: 204 type=150 (RBDIHS) 91 93 100 102 40: 205 type=151 (RBDIHS) 95 93 100 102 40: 206 type=177 (RBDIHS) 93 95 98 99 40: 207 type=178 (RBDIHS) 96 95 98 99 40: 208 type=178 (RBDIHS) 97 95 98 99 40: 209 type=155 (RBDIHS) 93 100 102 103 40: 210 type=156 (RBDIHS) 93 100 102 104 40: 211 type=155 (RBDIHS) 101 100 102 103 40: 212 type=157 (RBDIHS) 101 100 102 104 40: 213 type=158 (RBDIHS) 100 102 104 106 40: 214 type=159 (RBDIHS) 100 102 104 115 40: 215 type=179 (RBDIHS) 102 104 106 109 40: 216 type=180 (RBDIHS) 115 104 106 109 40: 217 type=147 (RBDIHS) 102 104 106 107 40: 218 type=147 (RBDIHS) 102 104 106 108 40: 219 type=148 (RBDIHS) 105 104 106 107 40: 220 type=148 (RBDIHS) 105 104 106 108 40: 221 type=148 (RBDIHS) 105 104 106 109 40: 222 type=149 (RBDIHS) 115 104 106 107 40: 223 type=149 (RBDIHS) 115 104 106 108 40: 224 type=150 (RBDIHS) 102 104 115 117 40: 225 type=151 (RBDIHS) 106 104 115 117 40: 226 type=148 (RBDIHS) 104 106 109 110 40: 227 type=148 (RBDIHS) 104 106 109 111 40: 228 type=181 (RBDIHS) 104 106 109 112 40: 229 type=148 (RBDIHS) 107 106 109 110 40: 230 type=148 (RBDIHS) 107 106 109 111 40: 231 type=182 (RBDIHS) 107 106 109 112 40: 232 type=148 (RBDIHS) 108 106 109 110 40: 233 type=148 (RBDIHS) 108 106 109 111 40: 234 type=182 (RBDIHS) 108 106 109 112 40: 235 type=183 (RBDIHS) 106 109 112 113 40: 236 type=183 (RBDIHS) 106 109 112 114 40: 237 type=155 (RBDIHS) 104 115 117 118 40: 238 type=156 (RBDIHS) 104 115 117 119 40: 239 type=155 (RBDIHS) 116 115 117 118 40: 240 type=157 (RBDIHS) 116 115 117 119 40: 241 type=158 (RBDIHS) 115 117 119 121 40: 242 type=159 (RBDIHS) 115 117 119 134 40: 243 type=184 (RBDIHS) 117 119 121 124 40: 244 type=185 (RBDIHS) 134 119 121 124 40: 245 type=147 (RBDIHS) 117 119 121 122 40: 246 type=147 (RBDIHS) 117 119 121 123 40: 247 type=148 (RBDIHS) 120 119 121 122 40: 248 type=148 (RBDIHS) 120 119 121 123 40: 249 type=148 (RBDIHS) 120 119 121 124 40: 250 type=149 (RBDIHS) 134 119 121 122 40: 251 type=149 (RBDIHS) 134 119 121 123 40: 252 type=150 (RBDIHS) 117 119 134 136 40: 253 type=151 (RBDIHS) 121 119 134 136 40: 254 type=148 (RBDIHS) 119 121 124 125 40: 255 type=152 (RBDIHS) 119 121 124 126 40: 256 type=152 (RBDIHS) 119 121 124 130 40: 257 type=148 (RBDIHS) 122 121 124 125 40: 258 type=148 (RBDIHS) 122 121 124 126 40: 259 type=148 (RBDIHS) 122 121 124 130 40: 260 type=148 (RBDIHS) 123 121 124 125 40: 261 type=148 (RBDIHS) 123 121 124 126 40: 262 type=148 (RBDIHS) 123 121 124 130 40: 263 type=148 (RBDIHS) 121 124 126 127 40: 264 type=148 (RBDIHS) 121 124 126 128 40: 265 type=148 (RBDIHS) 121 124 126 129 40: 266 type=148 (RBDIHS) 125 124 126 127 40: 267 type=148 (RBDIHS) 125 124 126 128 40: 268 type=148 (RBDIHS) 125 124 126 129 40: 269 type=148 (RBDIHS) 130 124 126 127 40: 270 type=148 (RBDIHS) 130 124 126 128 40: 271 type=148 (RBDIHS) 130 124 126 129 40: 272 type=148 (RBDIHS) 121 124 130 131 40: 273 type=148 (RBDIHS) 121 124 130 132 40: 274 type=148 (RBDIHS) 121 124 130 133 40: 275 type=148 (RBDIHS) 125 124 130 131 40: 276 type=148 (RBDIHS) 125 124 130 132 40: 277 type=148 (RBDIHS) 125 124 130 133 40: 278 type=148 (RBDIHS) 126 124 130 131 40: 279 type=148 (RBDIHS) 126 124 130 132 40: 280 type=148 (RBDIHS) 126 124 130 133 40: 281 type=155 (RBDIHS) 119 134 136 137 40: 282 type=156 (RBDIHS) 119 134 136 138 40: 283 type=155 (RBDIHS) 135 134 136 137 40: 284 type=157 (RBDIHS) 135 134 136 138 40: 285 type=158 (RBDIHS) 134 136 138 140 40: 286 type=159 (RBDIHS) 134 136 138 144 40: 287 type=147 (RBDIHS) 136 138 140 141 40: 288 type=147 (RBDIHS) 136 138 140 142 40: 289 type=147 (RBDIHS) 136 138 140 143 40: 290 type=148 (RBDIHS) 139 138 140 141 40: 291 type=148 (RBDIHS) 139 138 140 142 40: 292 type=148 (RBDIHS) 139 138 140 143 40: 293 type=149 (RBDIHS) 144 138 140 141 40: 294 type=149 (RBDIHS) 144 138 140 142 40: 295 type=149 (RBDIHS) 144 138 140 143 40: 296 type=150 (RBDIHS) 136 138 144 146 40: 297 type=151 (RBDIHS) 140 138 144 146 40: 298 type=155 (RBDIHS) 138 144 146 147 40: 299 type=156 (RBDIHS) 138 144 146 148 40: 300 type=155 (RBDIHS) 145 144 146 147 40: 301 type=157 (RBDIHS) 145 144 146 148 40: 302 type=158 (RBDIHS) 144 146 148 150 40: 303 type=159 (RBDIHS) 144 146 148 154 40: 304 type=147 (RBDIHS) 146 148 150 151 40: 305 type=147 (RBDIHS) 146 148 150 152 40: 306 type=147 (RBDIHS) 146 148 150 153 40: 307 type=148 (RBDIHS) 149 148 150 151 40: 308 type=148 (RBDIHS) 149 148 150 152 40: 309 type=148 (RBDIHS) 149 148 150 153 40: 310 type=149 (RBDIHS) 154 148 150 151 40: 311 type=149 (RBDIHS) 154 148 150 152 40: 312 type=149 (RBDIHS) 154 148 150 153 40: Restricted Dih.: 40: nr: 0 40: CBT Dih.: 40: nr: 0 40: Fourier Dih.: 40: nr: 0 40: Improper Dih.: 40: nr: 0 40: Improper Dih.: 40: nr: 0 40: Tab. Dih.: 40: nr: 0 40: CMAP Dih.: 40: nr: 0 40: GB 1-2 Pol. (unused): 40: nr: 0 40: GB 1-3 Pol. (unused): 40: nr: 0 40: GB 1-4 Pol. (unused): 40: nr: 0 40: GB Polarization (unused): 40: nr: 0 40: Nonpolar Sol. (unused): 40: nr: 0 40: LJ-14: 40: nr: 1197 40: iatoms: 40: 0 type=186 (LJ14) 0 7 40: 1 type=186 (LJ14) 0 8 40: 2 type=187 (LJ14) 0 9 40: 3 type=188 (LJ14) 0 23 40: 4 type=189 (LJ14) 0 24 40: 5 type=190 (LJ14) 1 5 40: 6 type=190 (LJ14) 1 6 40: 7 type=190 (LJ14) 1 22 40: 8 type=190 (LJ14) 2 5 40: 9 type=190 (LJ14) 2 6 40: 10 type=190 (LJ14) 2 22 40: 11 type=190 (LJ14) 3 5 40: 12 type=190 (LJ14) 3 6 40: 13 type=190 (LJ14) 3 22 40: 14 type=191 (LJ14) 4 10 40: 15 type=191 (LJ14) 4 11 40: 16 type=192 (LJ14) 4 12 40: 17 type=190 (LJ14) 4 25 40: 18 type=192 (LJ14) 4 26 40: 19 type=193 (LJ14) 5 7 40: 20 type=193 (LJ14) 5 8 40: 21 type=191 (LJ14) 5 9 40: 22 type=194 (LJ14) 5 23 40: 23 type=186 (LJ14) 5 24 40: 24 type=191 (LJ14) 6 13 40: 25 type=191 (LJ14) 6 14 40: 26 type=192 (LJ14) 6 15 40: 27 type=195 (LJ14) 6 23 40: 28 type=187 (LJ14) 6 24 40: 29 type=193 (LJ14) 7 10 40: 30 type=193 (LJ14) 7 11 40: 31 type=191 (LJ14) 7 12 40: 32 type=196 (LJ14) 7 22 40: 33 type=193 (LJ14) 8 10 40: 34 type=193 (LJ14) 8 11 40: 35 type=191 (LJ14) 8 12 40: 36 type=196 (LJ14) 8 22 40: 37 type=191 (LJ14) 9 16 40: 38 type=191 (LJ14) 9 17 40: 39 type=187 (LJ14) 9 18 40: 40 type=197 (LJ14) 9 22 40: 41 type=193 (LJ14) 10 13 40: 42 type=193 (LJ14) 10 14 40: 43 type=191 (LJ14) 10 15 40: 44 type=193 (LJ14) 11 13 40: 45 type=193 (LJ14) 11 14 40: 46 type=191 (LJ14) 11 15 40: 47 type=190 (LJ14) 12 19 40: 48 type=190 (LJ14) 12 20 40: 49 type=190 (LJ14) 12 21 40: 50 type=193 (LJ14) 13 16 40: 51 type=193 (LJ14) 13 17 40: 52 type=186 (LJ14) 13 18 40: 53 type=193 (LJ14) 14 16 40: 54 type=193 (LJ14) 14 17 40: 55 type=186 (LJ14) 14 18 40: 56 type=190 (LJ14) 16 19 40: 57 type=190 (LJ14) 16 20 40: 58 type=190 (LJ14) 16 21 40: 59 type=190 (LJ14) 17 19 40: 60 type=190 (LJ14) 17 20 40: 61 type=190 (LJ14) 17 21 40: 62 type=196 (LJ14) 22 27 40: 63 type=197 (LJ14) 22 28 40: 64 type=198 (LJ14) 22 38 40: 65 type=190 (LJ14) 23 25 40: 66 type=195 (LJ14) 23 26 40: 67 type=186 (LJ14) 24 29 40: 68 type=187 (LJ14) 24 30 40: 69 type=187 (LJ14) 24 34 40: 70 type=188 (LJ14) 24 39 40: 71 type=189 (LJ14) 24 40 40: 72 type=190 (LJ14) 25 27 40: 73 type=190 (LJ14) 25 28 40: 74 type=190 (LJ14) 25 38 40: 75 type=191 (LJ14) 26 31 40: 76 type=191 (LJ14) 26 32 40: 77 type=191 (LJ14) 26 33 40: 78 type=191 (LJ14) 26 35 40: 79 type=191 (LJ14) 26 36 40: 80 type=191 (LJ14) 26 37 40: 81 type=190 (LJ14) 26 41 40: 82 type=192 (LJ14) 26 42 40: 83 type=193 (LJ14) 27 29 40: 84 type=191 (LJ14) 27 30 40: 85 type=191 (LJ14) 27 34 40: 86 type=194 (LJ14) 27 39 40: 87 type=186 (LJ14) 27 40 40: 88 type=195 (LJ14) 28 39 40: 89 type=187 (LJ14) 28 40 40: 90 type=193 (LJ14) 29 31 40: 91 type=193 (LJ14) 29 32 40: 92 type=193 (LJ14) 29 33 40: 93 type=193 (LJ14) 29 35 40: 94 type=193 (LJ14) 29 36 40: 95 type=193 (LJ14) 29 37 40: 96 type=196 (LJ14) 29 38 40: 97 type=191 (LJ14) 30 35 40: 98 type=191 (LJ14) 30 36 40: 99 type=191 (LJ14) 30 37 40: 100 type=197 (LJ14) 30 38 40: 101 type=191 (LJ14) 31 34 40: 102 type=191 (LJ14) 32 34 40: 103 type=191 (LJ14) 33 34 40: 104 type=197 (LJ14) 34 38 40: 105 type=196 (LJ14) 38 43 40: 106 type=197 (LJ14) 38 44 40: 107 type=198 (LJ14) 38 58 40: 108 type=190 (LJ14) 39 41 40: 109 type=195 (LJ14) 39 42 40: 110 type=186 (LJ14) 40 45 40: 111 type=186 (LJ14) 40 46 40: 112 type=199 (LJ14) 40 47 40: 113 type=188 (LJ14) 40 59 40: 114 type=189 (LJ14) 40 60 40: 115 type=190 (LJ14) 41 43 40: 116 type=190 (LJ14) 41 44 40: 117 type=190 (LJ14) 41 58 40: 118 type=200 (LJ14) 42 48 40: 119 type=200 (LJ14) 42 50 40: 120 type=190 (LJ14) 42 61 40: 121 type=192 (LJ14) 42 62 40: 122 type=193 (LJ14) 43 45 40: 123 type=193 (LJ14) 43 46 40: 124 type=201 (LJ14) 43 47 40: 125 type=194 (LJ14) 43 59 40: 126 type=186 (LJ14) 43 60 40: 127 type=202 (LJ14) 44 49 40: 128 type=202 (LJ14) 44 51 40: 129 type=200 (LJ14) 44 52 40: 130 type=200 (LJ14) 44 54 40: 131 type=195 (LJ14) 44 59 40: 132 type=187 (LJ14) 44 60 40: 133 type=201 (LJ14) 45 48 40: 134 type=201 (LJ14) 45 50 40: 135 type=196 (LJ14) 45 58 40: 136 type=201 (LJ14) 46 48 40: 137 type=201 (LJ14) 46 50 40: 138 type=196 (LJ14) 46 58 40: 139 type=203 (LJ14) 47 53 40: 140 type=203 (LJ14) 47 55 40: 141 type=204 (LJ14) 47 56 40: 142 type=205 (LJ14) 47 58 40: 143 type=203 (LJ14) 48 51 40: 144 type=204 (LJ14) 48 54 40: 145 type=203 (LJ14) 48 57 40: 146 type=203 (LJ14) 49 50 40: 147 type=206 (LJ14) 49 53 40: 148 type=203 (LJ14) 49 56 40: 149 type=204 (LJ14) 50 52 40: 150 type=203 (LJ14) 50 57 40: 151 type=206 (LJ14) 51 55 40: 152 type=203 (LJ14) 51 56 40: 153 type=203 (LJ14) 52 55 40: 154 type=203 (LJ14) 53 54 40: 155 type=206 (LJ14) 53 57 40: 156 type=206 (LJ14) 55 57 40: 157 type=196 (LJ14) 58 63 40: 158 type=196 (LJ14) 58 64 40: 159 type=198 (LJ14) 58 65 40: 160 type=190 (LJ14) 59 61 40: 161 type=195 (LJ14) 59 62 40: 162 type=188 (LJ14) 60 66 40: 163 type=189 (LJ14) 60 67 40: 164 type=190 (LJ14) 61 63 40: 165 type=190 (LJ14) 61 64 40: 166 type=190 (LJ14) 61 65 40: 167 type=190 (LJ14) 62 68 40: 168 type=192 (LJ14) 62 69 40: 169 type=194 (LJ14) 63 66 40: 170 type=186 (LJ14) 63 67 40: 171 type=194 (LJ14) 64 66 40: 172 type=186 (LJ14) 64 67 40: 173 type=196 (LJ14) 65 70 40: 174 type=197 (LJ14) 65 71 40: 175 type=198 (LJ14) 65 89 40: 176 type=190 (LJ14) 66 68 40: 177 type=195 (LJ14) 66 69 40: 178 type=186 (LJ14) 67 72 40: 179 type=186 (LJ14) 67 73 40: 180 type=187 (LJ14) 67 74 40: 181 type=188 (LJ14) 67 90 40: 182 type=189 (LJ14) 67 91 40: 183 type=190 (LJ14) 68 70 40: 184 type=190 (LJ14) 68 71 40: 185 type=190 (LJ14) 68 89 40: 186 type=191 (LJ14) 69 75 40: 187 type=191 (LJ14) 69 76 40: 188 type=192 (LJ14) 69 77 40: 189 type=190 (LJ14) 69 92 40: 190 type=192 (LJ14) 69 93 40: 191 type=193 (LJ14) 70 72 40: 192 type=193 (LJ14) 70 73 40: 193 type=191 (LJ14) 70 74 40: 194 type=194 (LJ14) 70 90 40: 195 type=186 (LJ14) 70 91 40: 196 type=191 (LJ14) 71 78 40: 197 type=191 (LJ14) 71 79 40: 198 type=187 (LJ14) 71 80 40: 199 type=195 (LJ14) 71 90 40: 200 type=187 (LJ14) 71 91 40: 201 type=193 (LJ14) 72 75 40: 202 type=193 (LJ14) 72 76 40: 203 type=191 (LJ14) 72 77 40: 204 type=196 (LJ14) 72 89 40: 205 type=193 (LJ14) 73 75 40: 206 type=193 (LJ14) 73 76 40: 207 type=191 (LJ14) 73 77 40: 208 type=196 (LJ14) 73 89 40: 209 type=190 (LJ14) 74 81 40: 210 type=207 (LJ14) 74 82 40: 211 type=197 (LJ14) 74 89 40: 212 type=193 (LJ14) 75 78 40: 213 type=193 (LJ14) 75 79 40: 214 type=186 (LJ14) 75 80 40: 215 type=193 (LJ14) 76 78 40: 216 type=193 (LJ14) 76 79 40: 217 type=186 (LJ14) 76 80 40: 218 type=187 (LJ14) 77 83 40: 219 type=187 (LJ14) 77 86 40: 220 type=190 (LJ14) 78 81 40: 221 type=208 (LJ14) 78 82 40: 222 type=190 (LJ14) 79 81 40: 223 type=208 (LJ14) 79 82 40: 224 type=190 (LJ14) 80 84 40: 225 type=190 (LJ14) 80 85 40: 226 type=190 (LJ14) 80 87 40: 227 type=190 (LJ14) 80 88 40: 228 type=190 (LJ14) 81 83 40: 229 type=190 (LJ14) 81 86 40: 230 type=190 (LJ14) 83 87 40: 231 type=190 (LJ14) 83 88 40: 232 type=190 (LJ14) 84 86 40: 233 type=190 (LJ14) 85 86 40: 234 type=196 (LJ14) 89 94 40: 235 type=197 (LJ14) 89 95 40: 236 type=198 (LJ14) 89 100 40: 237 type=190 (LJ14) 90 92 40: 238 type=195 (LJ14) 90 93 40: 239 type=186 (LJ14) 91 96 40: 240 type=186 (LJ14) 91 97 40: 241 type=209 (LJ14) 91 98 40: 242 type=188 (LJ14) 91 101 40: 243 type=189 (LJ14) 91 102 40: 244 type=190 (LJ14) 92 94 40: 245 type=190 (LJ14) 92 95 40: 246 type=190 (LJ14) 92 100 40: 247 type=190 (LJ14) 93 99 40: 248 type=190 (LJ14) 93 103 40: 249 type=192 (LJ14) 93 104 40: 250 type=193 (LJ14) 94 96 40: 251 type=193 (LJ14) 94 97 40: 252 type=210 (LJ14) 94 98 40: 253 type=194 (LJ14) 94 101 40: 254 type=186 (LJ14) 94 102 40: 255 type=195 (LJ14) 95 101 40: 256 type=187 (LJ14) 95 102 40: 257 type=190 (LJ14) 96 99 40: 258 type=196 (LJ14) 96 100 40: 259 type=190 (LJ14) 97 99 40: 260 type=196 (LJ14) 97 100 40: 261 type=211 (LJ14) 98 100 40: 262 type=196 (LJ14) 100 105 40: 263 type=197 (LJ14) 100 106 40: 264 type=198 (LJ14) 100 115 40: 265 type=190 (LJ14) 101 103 40: 266 type=195 (LJ14) 101 104 40: 267 type=186 (LJ14) 102 107 40: 268 type=186 (LJ14) 102 108 40: 269 type=187 (LJ14) 102 109 40: 270 type=188 (LJ14) 102 116 40: 271 type=189 (LJ14) 102 117 40: 272 type=190 (LJ14) 103 105 40: 273 type=190 (LJ14) 103 106 40: 274 type=190 (LJ14) 103 115 40: 275 type=191 (LJ14) 104 110 40: 276 type=191 (LJ14) 104 111 40: 277 type=197 (LJ14) 104 112 40: 278 type=190 (LJ14) 104 118 40: 279 type=192 (LJ14) 104 119 40: 280 type=193 (LJ14) 105 107 40: 281 type=193 (LJ14) 105 108 40: 282 type=191 (LJ14) 105 109 40: 283 type=194 (LJ14) 105 116 40: 284 type=186 (LJ14) 105 117 40: 285 type=195 (LJ14) 106 113 40: 286 type=195 (LJ14) 106 114 40: 287 type=195 (LJ14) 106 116 40: 288 type=187 (LJ14) 106 117 40: 289 type=193 (LJ14) 107 110 40: 290 type=193 (LJ14) 107 111 40: 291 type=196 (LJ14) 107 112 40: 292 type=196 (LJ14) 107 115 40: 293 type=193 (LJ14) 108 110 40: 294 type=193 (LJ14) 108 111 40: 295 type=196 (LJ14) 108 112 40: 296 type=196 (LJ14) 108 115 40: 297 type=197 (LJ14) 109 115 40: 298 type=194 (LJ14) 110 113 40: 299 type=194 (LJ14) 110 114 40: 300 type=194 (LJ14) 111 113 40: 301 type=194 (LJ14) 111 114 40: 302 type=196 (LJ14) 115 120 40: 303 type=197 (LJ14) 115 121 40: 304 type=198 (LJ14) 115 134 40: 305 type=190 (LJ14) 116 118 40: 306 type=195 (LJ14) 116 119 40: 307 type=186 (LJ14) 117 122 40: 308 type=186 (LJ14) 117 123 40: 309 type=187 (LJ14) 117 124 40: 310 type=188 (LJ14) 117 135 40: 311 type=189 (LJ14) 117 136 40: 312 type=190 (LJ14) 118 120 40: 313 type=190 (LJ14) 118 121 40: 314 type=190 (LJ14) 118 134 40: 315 type=191 (LJ14) 119 125 40: 316 type=192 (LJ14) 119 126 40: 317 type=192 (LJ14) 119 130 40: 318 type=190 (LJ14) 119 137 40: 319 type=192 (LJ14) 119 138 40: 320 type=193 (LJ14) 120 122 40: 321 type=193 (LJ14) 120 123 40: 322 type=191 (LJ14) 120 124 40: 323 type=194 (LJ14) 120 135 40: 324 type=186 (LJ14) 120 136 40: 325 type=191 (LJ14) 121 127 40: 326 type=191 (LJ14) 121 128 40: 327 type=191 (LJ14) 121 129 40: 328 type=191 (LJ14) 121 131 40: 329 type=191 (LJ14) 121 132 40: 330 type=191 (LJ14) 121 133 40: 331 type=195 (LJ14) 121 135 40: 332 type=187 (LJ14) 121 136 40: 333 type=193 (LJ14) 122 125 40: 334 type=191 (LJ14) 122 126 40: 335 type=191 (LJ14) 122 130 40: 336 type=196 (LJ14) 122 134 40: 337 type=193 (LJ14) 123 125 40: 338 type=191 (LJ14) 123 126 40: 339 type=191 (LJ14) 123 130 40: 340 type=196 (LJ14) 123 134 40: 341 type=197 (LJ14) 124 134 40: 342 type=193 (LJ14) 125 127 40: 343 type=193 (LJ14) 125 128 40: 344 type=193 (LJ14) 125 129 40: 345 type=193 (LJ14) 125 131 40: 346 type=193 (LJ14) 125 132 40: 347 type=193 (LJ14) 125 133 40: 348 type=191 (LJ14) 126 131 40: 349 type=191 (LJ14) 126 132 40: 350 type=191 (LJ14) 126 133 40: 351 type=191 (LJ14) 127 130 40: 352 type=191 (LJ14) 128 130 40: 353 type=191 (LJ14) 129 130 40: 354 type=196 (LJ14) 134 139 40: 355 type=197 (LJ14) 134 140 40: 356 type=198 (LJ14) 134 144 40: 357 type=190 (LJ14) 135 137 40: 358 type=195 (LJ14) 135 138 40: 359 type=186 (LJ14) 136 141 40: 360 type=186 (LJ14) 136 142 40: 361 type=186 (LJ14) 136 143 40: 362 type=188 (LJ14) 136 145 40: 363 type=189 (LJ14) 136 146 40: 364 type=190 (LJ14) 137 139 40: 365 type=190 (LJ14) 137 140 40: 366 type=190 (LJ14) 137 144 40: 367 type=190 (LJ14) 138 147 40: 368 type=192 (LJ14) 138 148 40: 369 type=193 (LJ14) 139 141 40: 370 type=193 (LJ14) 139 142 40: 371 type=193 (LJ14) 139 143 40: 372 type=194 (LJ14) 139 145 40: 373 type=186 (LJ14) 139 146 40: 374 type=195 (LJ14) 140 145 40: 375 type=187 (LJ14) 140 146 40: 376 type=196 (LJ14) 141 144 40: 377 type=196 (LJ14) 142 144 40: 378 type=196 (LJ14) 143 144 40: 379 type=196 (LJ14) 144 149 40: 380 type=197 (LJ14) 144 150 40: 381 type=198 (LJ14) 144 154 40: 382 type=190 (LJ14) 145 147 40: 383 type=195 (LJ14) 145 148 40: 384 type=186 (LJ14) 146 151 40: 385 type=186 (LJ14) 146 152 40: 386 type=186 (LJ14) 146 153 40: 387 type=188 (LJ14) 146 155 40: 388 type=190 (LJ14) 147 149 40: 389 type=190 (LJ14) 147 150 40: 390 type=190 (LJ14) 147 154 40: 391 type=193 (LJ14) 149 151 40: 392 type=193 (LJ14) 149 152 40: 393 type=193 (LJ14) 149 153 40: 394 type=194 (LJ14) 149 155 40: 395 type=195 (LJ14) 150 155 40: 396 type=196 (LJ14) 151 154 40: 397 type=196 (LJ14) 152 154 40: 398 type=196 (LJ14) 153 154 40: Coulomb-14: 40: nr: 0 40: LJC-14 q: 40: nr: 0 40: LJC Pairs NB: 40: nr: 0 40: LJ (SR): 40: nr: 0 40: Buck.ham (SR): 40: nr: 0 40: LJ (unused): 40: nr: 0 40: B.ham (unused): 40: nr: 0 40: Disper. corr.: 40: nr: 0 40: Coulomb (SR): 40: nr: 0 40: Coul (unused): 40: nr: 0 40: RF excl.: 40: nr: 0 40: Coul. recip.: 40: nr: 0 40: LJ recip.: 40: nr: 0 40: DPD: 40: nr: 0 40: Polarization: 40: nr: 0 40: Water Pol.: 40: nr: 0 40: Thole Pol.: 40: nr: 0 40: Anharm. Pol.: 40: nr: 0 40: Position Rest.: 40: nr: 0 40: Flat-bottom posres: 40: nr: 0 40: Dis. Rest.: 40: nr: 0 40: D.R.Viol. (nm): 40: nr: 0 40: Orient. Rest.: 40: nr: 0 40: Ori. R. RMSD: 40: nr: 0 40: Angle Rest.: 40: nr: 0 40: Angle Rest. Z: 40: nr: 0 40: Dih. Rest.: 40: nr: 0 40: Dih. Rest. Viol.: 40: nr: 0 40: Constraint: 40: nr: 0 40: Constr. No Conn.: 40: nr: 0 40: Settle: 40: nr: 0 40: Virtual site 2: 40: nr: 0 40: Virtual site 2fd: 40: nr: 0 40: Virtual site 3: 40: nr: 0 40: Virtual site 3fd: 40: nr: 0 40: Virtual site 3fad: 40: nr: 0 40: Virtual site 3out: 40: nr: 0 40: Virtual site 4fd: 40: nr: 0 40: Virtual site 4fdn: 40: nr: 0 40: Virtual site N: 40: nr: 0 40: COM Pull En.: 40: nr: 0 40: Density fitting: 40: nr: 0 40: Quantum En.: 40: nr: 0 40: Potential: 40: nr: 0 40: Kinetic En.: 40: nr: 0 40: Total Energy: 40: nr: 0 40: Conserved En.: 40: nr: 0 40: Temperature: 40: nr: 0 40: Vir. Temp. (not used): 40: nr: 0 40: Pres. DC: 40: nr: 0 40: Pressure: 40: nr: 0 40: dH/dl constr.: 40: nr: 0 40: dVremain/dl: 40: nr: 0 40: dEkin/dl: 40: nr: 0 40: dVcoul/dl: 40: nr: 0 40: dVvdw/dl: 40: nr: 0 40: dVbonded/dl: 40: nr: 0 40: dVrestraint/dl: 40: nr: 0 40: dVtemperature/dl: 40: nr: 0 40: grp[T-Coupling ] nr=1, name=[ rest] 40: grp[Energy Mon. ] nr=1, name=[ rest] 40: grp[Acceleration] nr=1, name=[ rest] 40: grp[Freeze ] nr=1, name=[ rest] 40: grp[User1 ] nr=1, name=[ rest] 40: grp[User2 ] nr=1, name=[ rest] 40: grp[VCM ] nr=1, name=[ rest] 40: grp[Compressed X] nr=1, name=[ rest] 40: grp[Or. Res. Fit] nr=1, name=[ rest] 40: grp[QMMM ] nr=1, name=[ rest] 40: grpname (11): 40: grpname[0]={name="System"} 40: grpname[1]={name="Protein"} 40: grpname[2]={name="Protein-H"} 40: grpname[3]={name="C-alpha"} 40: grpname[4]={name="Backbone"} 40: grpname[5]={name="MainChain"} 40: grpname[6]={name="MainChain+Cb"} 40: grpname[7]={name="MainChain+H"} 40: grpname[8]={name="SideChain"} 40: grpname[9]={name="SideChain-H"} 40: grpname[10]={name="rest"} 40: groups T-Cou Energ Accel Freez User1 User2 VCM Compr Or. R QMMM 40: allocated 0 0 0 0 0 0 0 0 0 0 40: groupnr[ *] = 0 0 0 0 0 0 0 0 0 0 40: box (3x3): 40: box[ 0]={ 5.90620e+00, 0.00000e+00, 0.00000e+00} 40: box[ 1]={ 0.00000e+00, 6.84510e+00, 0.00000e+00} 40: box[ 2]={ 0.00000e+00, 0.00000e+00, 3.05170e+00} 40: box_rel (3x3): 40: box_rel[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: box_rel[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: box_rel[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: boxv (3x3): 40: boxv[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: boxv[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: boxv[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: pres_prev (3x3): 40: pres_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: pres_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: pres_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: svir_prev (3x3): 40: svir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: svir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: svir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: fvir_prev (3x3): 40: fvir_prev[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: fvir_prev[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: fvir_prev[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: nosehoover_xi: not available 40: x (156x3): 40: x[ 0]={ 3.53600e+00, 2.23400e+00, -1.19800e+00} 40: x[ 1]={ 3.61200e+00, 2.28800e+00, -1.23600e+00} 40: x[ 2]={ 3.47000e+00, 2.21400e+00, -1.27000e+00} 40: x[ 3]={ 3.49200e+00, 2.28600e+00, -1.12500e+00} 40: x[ 4]={ 3.58900e+00, 2.10700e+00, -1.14300e+00} 40: x[ 5]={ 3.63300e+00, 2.05500e+00, -1.21600e+00} 40: x[ 6]={ 3.68700e+00, 2.14400e+00, -1.03100e+00} 40: x[ 7]={ 3.76300e+00, 2.19500e+00, -1.07000e+00} 40: x[ 8]={ 3.63900e+00, 2.20100e+00, -9.64000e-01} 40: x[ 9]={ 3.74500e+00, 2.02500e+00, -9.56000e-01} 40: x[ 10]={ 3.67600e+00, 1.98900e+00, -8.94000e-01} 40: x[ 11]={ 3.77000e+00, 1.95400e+00, -1.02300e+00} 40: x[ 12]={ 3.86900e+00, 2.06500e+00, -8.77000e-01} 40: x[ 13]={ 3.94500e+00, 2.08300e+00, -9.40000e-01} 40: x[ 14]={ 3.84900e+00, 2.14700e+00, -8.24000e-01} 40: x[ 15]={ 3.90600e+00, 1.95100e+00, -7.84000e-01} 40: x[ 16]={ 3.84100e+00, 1.94600e+00, -7.08000e-01} 40: x[ 17]={ 3.90600e+00, 1.86400e+00, -8.33000e-01} 40: x[ 18]={ 4.04200e+00, 1.97700e+00, -7.30000e-01} 40: x[ 19]={ 4.06900e+00, 1.90300e+00, -6.68000e-01} 40: x[ 20]={ 4.10800e+00, 1.98200e+00, -8.06000e-01} 40: x[ 21]={ 4.04200e+00, 2.06400e+00, -6.80000e-01} 40: x[ 22]={ 3.47400e+00, 2.02600e+00, -1.08400e+00} 40: x[ 23]={ 3.39500e+00, 2.08100e+00, -1.00800e+00} 40: x[ 24]={ 3.47400e+00, 1.89600e+00, -1.10400e+00} 40: x[ 25]={ 3.53600e+00, 1.86000e+00, -1.17400e+00} 40: x[ 26]={ 3.39000e+00, 1.80000e+00, -1.03300e+00} 40: x[ 27]={ 3.31700e+00, 1.85200e+00, -9.90000e-01} 40: x[ 28]={ 3.31400e+00, 1.70300e+00, -1.12300e+00} 40: x[ 29]={ 3.38600e+00, 1.65200e+00, -1.17000e+00} 40: x[ 30]={ 3.22500e+00, 1.60800e+00, -1.04300e+00} 40: x[ 31]={ 3.17700e+00, 1.54700e+00, -1.10600e+00} 40: x[ 32]={ 3.28200e+00, 1.55500e+00, -9.81000e-01} 40: x[ 33]={ 3.15800e+00, 1.66100e+00, -9.91000e-01} 40: x[ 34]={ 3.22900e+00, 1.77100e+00, -1.22900e+00} 40: x[ 35]={ 3.18300e+00, 1.70200e+00, -1.28400e+00} 40: x[ 36]={ 3.16200e+00, 1.83000e+00, -1.18500e+00} 40: x[ 37]={ 3.28800e+00, 1.82700e+00, -1.28800e+00} 40: x[ 38]={ 3.48000e+00, 1.73100e+00, -9.29000e-01} 40: x[ 39]={ 3.57600e+00, 1.66100e+00, -9.66000e-01} 40: x[ 40]={ 3.44900e+00, 1.75500e+00, -8.04000e-01} 40: x[ 41]={ 3.37500e+00, 1.81900e+00, -7.84000e-01} 40: x[ 42]={ 3.51900e+00, 1.69000e+00, -6.92000e-01} 40: x[ 43]={ 3.61500e+00, 1.69700e+00, -7.17000e-01} 40: x[ 44]={ 3.49700e+00, 1.76300e+00, -5.59000e-01} 40: x[ 45]={ 3.40500e+00, 1.80200e+00, -5.58000e-01} 40: x[ 46]={ 3.50600e+00, 1.69800e+00, -4.84000e-01} 40: x[ 47]={ 3.59400e+00, 1.87400e+00, -5.38000e-01} 40: x[ 48]={ 3.56700e+00, 2.00500e+00, -5.80000e-01} 40: x[ 49]={ 3.48100e+00, 2.02500e+00, -6.27000e-01} 40: x[ 50]={ 3.70000e+00, 1.85600e+00, -4.47000e-01} 40: x[ 51]={ 3.71300e+00, 1.76600e+00, -4.05000e-01} 40: x[ 52]={ 3.65800e+00, 2.10800e+00, -5.57000e-01} 40: x[ 53]={ 3.64800e+00, 2.19500e+00, -6.04000e-01} 40: x[ 54]={ 3.78700e+00, 1.95900e+00, -4.16000e-01} 40: x[ 55]={ 3.86600e+00, 1.94200e+00, -3.57000e-01} 40: x[ 56]={ 3.76400e+00, 2.08700e+00, -4.67000e-01} 40: x[ 57]={ 3.82200e+00, 2.16400e+00, -4.39000e-01} 40: x[ 58]={ 3.47400e+00, 1.54400e+00, -6.77000e-01} 40: x[ 59]={ 3.35200e+00, 1.51600e+00, -6.86000e-01} 40: x[ 60]={ 3.57200e+00, 1.46400e+00, -6.33000e-01} 40: x[ 61]={ 3.66700e+00, 1.49500e+00, -6.32000e-01} 40: x[ 62]={ 3.53700e+00, 1.32800e+00, -5.87000e-01} 40: x[ 63]={ 3.46200e+00, 1.29200e+00, -6.43000e-01} 40: x[ 64]={ 3.61600e+00, 1.26800e+00, -5.94000e-01} 40: x[ 65]={ 3.49200e+00, 1.34200e+00, -4.42000e-01} 40: x[ 66]={ 3.53000e+00, 1.44000e+00, -3.78000e-01} 40: x[ 67]={ 3.40500e+00, 1.25400e+00, -3.97000e-01} 40: x[ 68]={ 3.37100e+00, 1.18400e+00, -4.60000e-01} 40: x[ 69]={ 3.35600e+00, 1.25400e+00, -2.59000e-01} 40: x[ 70]={ 3.29800e+00, 1.33400e+00, -2.52000e-01} 40: x[ 71]={ 3.27600e+00, 1.12600e+00, -2.33000e-01} 40: x[ 72]={ 3.20000e+00, 1.12200e+00, -2.97000e-01} 40: x[ 73]={ 3.33600e+00, 1.04700e+00, -2.47000e-01} 40: x[ 74]={ 3.22100e+00, 1.12000e+00, -9.20000e-02} 40: x[ 75]={ 3.29700e+00, 1.11700e+00, -2.70000e-02} 40: x[ 76]={ 3.16500e+00, 1.20100e+00, -7.50000e-02} 40: x[ 77]={ 3.13800e+00, 1.00000e+00, -7.20000e-02} 40: x[ 78]={ 3.10400e+00, 9.99000e-01, 2.20000e-02} 40: x[ 79]={ 3.06000e+00, 1.00500e+00, -1.35000e-01} 40: x[ 80]={ 3.20600e+00, 8.75000e-01, -9.60000e-02} 40: x[ 81]={ 3.20200e+00, 8.40000e-01, -1.89000e-01} 40: x[ 82]={ 3.27300e+00, 8.01000e-01, -1.00000e-02} 40: x[ 83]={ 3.28400e+00, 8.33000e-01, 1.19000e-01} 40: x[ 84]={ 3.23900e+00, 9.16000e-01, 1.53000e-01} 40: x[ 85]={ 3.33600e+00, 7.75000e-01, 1.81000e-01} 40: x[ 86]={ 3.32500e+00, 6.84000e-01, -5.30000e-02} 40: x[ 87]={ 3.31100e+00, 6.55000e-01, -1.47000e-01} 40: x[ 88]={ 3.37600e+00, 6.26000e-01, 1.00000e-02} 40: x[ 89]={ 3.46700e+00, 1.27300e+00, -1.56000e-01} 40: x[ 90]={ 3.46700e+00, 1.36500e+00, -7.00000e-02} 40: x[ 91]={ 3.56700e+00, 1.18500e+00, -1.61000e-01} 40: x[ 92]={ 3.56700e+00, 1.11600e+00, -2.33000e-01} 40: x[ 93]={ 3.67800e+00, 1.18700e+00, -6.50000e-02} 40: x[ 94]={ 3.63100e+00, 1.20200e+00, 2.20000e-02} 40: x[ 95]={ 3.74900e+00, 1.05300e+00, -6.20000e-02} 40: x[ 96]={ 3.77000e+00, 1.03400e+00, -1.58000e-01} 40: x[ 97]={ 3.83400e+00, 1.07200e+00, -1.30000e-02} 40: x[ 98]={ 3.65400e+00, 9.20000e-01, 1.40000e-02} 40: x[ 99]={ 3.70750e+00, 8.35500e-01, 1.20000e-02} 40: x[ 100]={ 3.77500e+00, 1.30500e+00, -7.80000e-02} 40: x[ 101]={ 3.81500e+00, 1.36100e+00, 2.60000e-02} 40: x[ 102]={ 3.78600e+00, 1.34800e+00, -2.02000e-01} 40: x[ 103]={ 3.74000e+00, 1.30000e+00, -2.76000e-01} 40: x[ 104]={ 3.86800e+00, 1.46900e+00, -2.31000e-01} 40: x[ 105]={ 3.96000e+00, 1.45500e+00, -1.93000e-01} 40: x[ 106]={ 3.87800e+00, 1.48500e+00, -3.82000e-01} 40: x[ 107]={ 3.92300e+00, 1.40200e+00, -4.17000e-01} 40: x[ 108]={ 3.78500e+00, 1.48900e+00, -4.17000e-01} 40: x[ 109]={ 3.95400e+00, 1.60500e+00, -4.38000e-01} 40: x[ 110]={ 3.91300e+00, 1.68700e+00, -3.99000e-01} 40: x[ 111]={ 4.04900e+00, 1.59800e+00, -4.07000e-01} 40: x[ 112]={ 3.95800e+00, 1.62400e+00, -5.87000e-01} 40: x[ 113]={ 3.86700e+00, 1.56400e+00, -6.49000e-01} 40: x[ 114]={ 4.04200e+00, 1.69500e+00, -6.38000e-01} 40: x[ 115]={ 3.80500e+00, 1.59300e+00, -1.66000e-01} 40: x[ 116]={ 3.87400e+00, 1.67300e+00, -1.01000e-01} 40: x[ 117]={ 3.67400e+00, 1.60500e+00, -1.82000e-01} 40: x[ 118]={ 3.62600e+00, 1.53500e+00, -2.35000e-01} 40: x[ 119]={ 3.59600e+00, 1.71600e+00, -1.25000e-01} 40: x[ 120]={ 3.64000e+00, 1.80100e+00, -1.56000e-01} 40: x[ 121]={ 3.45300e+00, 1.71700e+00, -1.81000e-01} 40: x[ 122]={ 3.45700e+00, 1.72200e+00, -2.81000e-01} 40: x[ 123]={ 3.40600e+00, 1.63300e+00, -1.53000e-01} 40: x[ 124]={ 3.37200e+00, 1.83500e+00, -1.31000e-01} 40: x[ 125]={ 3.37800e+00, 1.84200e+00, -3.10000e-02} 40: x[ 126]={ 3.43000e+00, 1.96600e+00, -1.84000e-01} 40: x[ 127]={ 3.37600e+00, 2.04300e+00, -1.50000e-01} 40: x[ 128]={ 3.52400e+00, 1.97500e+00, -1.53000e-01} 40: x[ 129]={ 3.42700e+00, 1.96500e+00, -2.84000e-01} 40: x[ 130]={ 3.22500e+00, 1.81400e+00, -1.60000e-01} 40: x[ 131]={ 3.17200e+00, 1.89300e+00, -1.26000e-01} 40: x[ 132]={ 3.21100e+00, 1.80500e+00, -2.58000e-01} 40: x[ 133]={ 3.19300e+00, 1.73100e+00, -1.14000e-01} 40: x[ 134]={ 3.60500e+00, 1.71300e+00, 2.70000e-02} 40: x[ 135]={ 3.61600e+00, 1.81700e+00, 9.20000e-02} 40: x[ 136]={ 3.57500e+00, 1.59800e+00, 8.30000e-02} 40: x[ 137]={ 3.54600e+00, 1.52200e+00, 2.40000e-02} 40: x[ 138]={ 3.58400e+00, 1.57600e+00, 2.28000e-01} 40: x[ 139]={ 3.50800e+00, 1.62600e+00, 2.69000e-01} 40: x[ 140]={ 3.56600e+00, 1.42900e+00, 2.62000e-01} 40: x[ 141]={ 3.57200e+00, 1.41600e+00, 3.61000e-01} 40: x[ 142]={ 3.47600e+00, 1.39800e+00, 2.30000e-01} 40: x[ 143]={ 3.63700e+00, 1.37500e+00, 2.18000e-01} 40: x[ 144]={ 3.71400e+00, 1.63100e+00, 2.84000e-01} 40: x[ 145]={ 3.71500e+00, 1.69800e+00, 3.90000e-01} 40: x[ 146]={ 3.82700e+00, 1.59800e+00, 2.20000e-01} 40: x[ 147]={ 3.82000e+00, 1.53900e+00, 1.40000e-01} 40: x[ 148]={ 3.96100e+00, 1.64300e+00, 2.62000e-01} 40: x[ 149]={ 3.96900e+00, 1.61900e+00, 3.58000e-01} 40: x[ 150]={ 4.07100e+00, 1.57100e+00, 1.84000e-01} 40: x[ 151]={ 4.16000e+00, 1.60300e+00, 2.15000e-01} 40: x[ 152]={ 4.06400e+00, 1.47200e+00, 2.01000e-01} 40: x[ 153]={ 4.06000e+00, 1.58900e+00, 8.60000e-02} 40: x[ 154]={ 3.97400e+00, 1.79400e+00, 2.46000e-01} 40: x[ 155]={ 4.01900e+00, 1.85000e+00, 3.47000e-01} 40: v (156x3): 40: v[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 3]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 4]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 5]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 6]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 7]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 8]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 9]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 10]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 11]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 12]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 13]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 14]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 15]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 16]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 17]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 18]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 19]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 20]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 21]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 22]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 23]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 24]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 25]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 26]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 27]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 28]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 29]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 30]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 31]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 32]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 33]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 34]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 35]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 36]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 37]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 38]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 39]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 40]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 41]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 42]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 43]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 44]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 45]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 46]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 47]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 48]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 49]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 50]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 51]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 52]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 53]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 54]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 55]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 56]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 57]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 58]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 59]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 60]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 61]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 62]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 63]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 64]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 65]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 66]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 67]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 68]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 69]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 70]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 71]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 72]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 73]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 74]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 75]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 76]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 77]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 78]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 79]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 80]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 81]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 82]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 83]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 84]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 85]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 86]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 87]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 88]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 89]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 90]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 91]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 92]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 93]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 94]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 95]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 96]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 97]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 98]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 99]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 100]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 101]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 102]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 103]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 104]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 105]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 106]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 107]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 108]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 109]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 110]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 111]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 112]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 113]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 114]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 115]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 116]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 117]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 118]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 119]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 120]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 121]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 122]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 123]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 124]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 125]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 126]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 127]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 128]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 129]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 130]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 131]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 132]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 133]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 134]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 135]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 136]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 137]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 138]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 139]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 140]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 141]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 142]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 143]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 144]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 145]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 146]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 147]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 148]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 149]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 150]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 151]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 152]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 153]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 154]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: v[ 155]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} 40: Group statistics 40: T-Coupling : 156 (total 156 atoms) 40: Energy Mon. : 156 (total 156 atoms) 40: Acceleration: 156 (total 156 atoms) 40: Freeze : 156 (total 156 atoms) 40: User1 : 156 (total 156 atoms) 40: User2 : 156 (total 156 atoms) 40: VCM : 156 (total 156 atoms) 40: Compressed X: 156 (total 156 atoms) 40: Or. Res. Fit: 156 (total 156 atoms) 40: QMMM : 156 (total 156 atoms) 40: [ OK ] DumpTest.WorksWithTpr (12 ms) 40: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 40: Reading file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 40: Reading file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 40: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) 40: [----------] 2 tests from DumpTest (13 ms total) 40: 40: [----------] 4 tests from ReportMethodsTest 40: 40: NOTE 1 [file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 40: For a correct single-point energy evaluation with nsteps = 0, use 40: continuation = yes to avoid constraining the input coordinates. 40: 40: Setting the LD random seed to 477855441 40: Generated 330891 of the 330891 non-bonded parameter combinations 40: Generating 1-4 interactions: fudge = 0.5 40: Generated 330891 of the 330891 1-4 parameter combinations 40: Excluding 3 bonded neighbours molecule type 'Protein_chain_B' 40: 40: NOTE 2 [file lysozyme.top, line 1465]: 40: System has non-zero total charge: 2.000000 40: Total charge should normally be an integer. See 40: http://www.gromacs.org/Documentation/Floating_Point_Arithmetic 40: for discussion on how close it should be to an integer. 40: 40: 40: 40: Number of degrees of freedom in T-Coupling group rest is 465.00 40: 40: NOTE 3 [file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 40: NVE simulation with an initial temperature of zero: will use a Verlet 40: buffer of 10%. Check your energy drift! 40: 40: 40: NOTE 4 [file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.mdp]: 40: You are using a plain Coulomb cut-off, which might produce artifacts. 40: You might want to consider using PME electrostatics. 40: 40: 40: 40: There were 4 notes 40: Analysing residue names: 40: There are: 10 Protein residues 40: Analysing Protein... 40: This run will generate roughly 0 Mb of data 40: [ RUN ] ReportMethodsTest.WritesCorrectHeadersFormated 40: [ OK ] ReportMethodsTest.WritesCorrectHeadersFormated (0 ms) 40: [ RUN ] ReportMethodsTest.WritesCorrectHeadersUnformatted 40: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 40: [ RUN ] ReportMethodsTest.WritesCorrectInformation 40: Reading file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 40: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 40: [ RUN ] ReportMethodsTest.ToolEndToEndTest 40: Reading file /<>/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 40: section: Methods 40: subsection: Simulation system 40: A system of 1 molecules (156 atoms) was simulated. 40: 40: subsection: Simulation settings 40: A total of 0 ns were simulated with a time step of 1 fs. 40: Neighbor searching was performed every 10 steps. 40: The Cut-off algorithm was used for electrostatic interactions. 40: with a cut-off of 1 nm. 40: A single cut-off of 1.1 nm was used for Van der Waals interactions. 40: [ OK ] ReportMethodsTest.ToolEndToEndTest (1 ms) 40: [----------] 4 tests from ReportMethodsTest (2 ms total) 40: 40: [----------] 6 tests from NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/0 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: trr version: GMX_trn_file (single precision) 40: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/0 (2 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/1 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 40: -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/1 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/2 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/2 (2 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/3 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frames from gro file '', 6 atoms. 40: Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 40: -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/3 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/4 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 40: -> frame 0 time 0.000 't= 0.00000', 6 atoms 40: Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/4 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/5 40: Will write tng: Trajectory file (tng format) 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset.WithDifferentInputFormats/5 (2 ms) 40: [----------] 6 tests from NoFatalErrorWhenWritingFrom/TrjconvWithIndexGroupSubset (9 ms total) 40: 40: [----------] 6 tests from NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/0 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/0 (0 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/1 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.tng is 0.001 (nm) 40: -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/1 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/2 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/2 (0 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/3 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frames from gro file '', 6 atoms. 40: Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.gro is 0.001 (nm) 40: -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/3 (1 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/4 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 40: Precision of /<>/src/testutils/simulationdatabase/spc2-traj.pdb is 0.0001 (nm) 40: -> frame 0 time 0.000 't= 0.00000', 6 atoms 40: Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/4 (0 ms) 40: [ RUN ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/5 40: Will write trr: Trajectory in portable xdr format 40: Group 0 ( System) has 6 elements 40: Group 1 (FirstWaterMolecule) has 3 elements 40: Group 2 (SecondWaterMolecule) has 3 elements 40: Select a group: Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.000 -> frame 1 time 0.000 Last frame 1 time 0.000 40: 40: Note that major changes are planned in future for trjconv, to improve usability and utility. 40: Select group for output 40: Selected 2: 'SecondWaterMolecule' 40: [ OK ] NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile.WithDifferentInputFormats/5 (1 ms) 40: [----------] 6 tests from NoFatalErrorWhenWritingFrom/TrjconvWithoutTopologyFile (3 ms total) 40: 40: [----------] Global test environment tear-down 40: [==========] 18 tests from 4 test cases ran. (822 ms total) 40: [ PASSED ] 18 tests. 40/52 Test #40: ToolUnitTests ....................... Passed 0.83 sec test 41 Start 41: FileIOTests 41: Test command: /<>/build/basic-dp/bin/fileio-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/FileIOTests.xml" 41: Test timeout computed to be: 30 41: [==========] Running 33 tests from 8 test cases. 41: [----------] Global test environment set-up. 41: [----------] 2 tests from FileMD5Test 41: [ RUN ] FileMD5Test.CanComputeMD5 41: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 41: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 41: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) 41: [----------] 2 tests from FileMD5Test (1 ms total) 41: 41: [----------] 3 tests from MrcSerializer 41: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 41: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 41: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize 41: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 41: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 41: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (0 ms) 41: [----------] 3 tests from MrcSerializer (0 ms total) 41: 41: [----------] 4 tests from MrcDensityMap 41: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 41: [ OK ] MrcDensityMap.RoundTripIsIdempotent (1 ms) 41: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent 41: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (0 ms) 41: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 41: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 41: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 41: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 41: [----------] 4 tests from MrcDensityMap (2 ms total) 41: 41: [----------] 8 tests from MrcDensityMapHeaderTest 41: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader 41: [ OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsCorrect 41: [ OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid 41: [ OK ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven 41: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined 41: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues 41: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectExtents 41: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 41: [ RUN ] MrcDensityMapHeaderTest.IsSane 41: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) 41: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 41: 41: [----------] 9 tests from ReadTest 41: [ RUN ] ReadTest.get_eint_ReadsInteger 41: [ OK ] ReadTest.get_eint_ReadsInteger (0 ms) 41: [ RUN ] ReadTest.get_eint_WarnsAboutFloat 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side '0.8' for parameter 'test' in parameter file is not an 41: integer value 41: 41: 41: [ OK ] ReadTest.get_eint_WarnsAboutFloat (1 ms) 41: [ RUN ] ReadTest.get_eint_WarnsAboutString 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side 'hello' for parameter 'test' in parameter file is not an 41: integer value 41: 41: 41: [ OK ] ReadTest.get_eint_WarnsAboutString (0 ms) 41: [ RUN ] ReadTest.get_eint64_ReadsInteger 41: [ OK ] ReadTest.get_eint64_ReadsInteger (0 ms) 41: [ RUN ] ReadTest.get_eint64_WarnsAboutFloat 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side '0.8' for parameter 'test' in parameter file is not an 41: integer value 41: 41: 41: [ OK ] ReadTest.get_eint64_WarnsAboutFloat (0 ms) 41: [ RUN ] ReadTest.get_eint64_WarnsAboutString 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side 'hello' for parameter 'test' in parameter file is not an 41: integer value 41: 41: 41: [ OK ] ReadTest.get_eint64_WarnsAboutString (0 ms) 41: [ RUN ] ReadTest.get_ereal_ReadsInteger 41: [ OK ] ReadTest.get_ereal_ReadsInteger (0 ms) 41: [ RUN ] ReadTest.get_ereal_ReadsFloat 41: [ OK ] ReadTest.get_ereal_ReadsFloat (0 ms) 41: [ RUN ] ReadTest.get_ereal_WarnsAboutString 41: 41: ERROR 1 [file unknown, line 0]: 41: Right hand side 'hello' for parameter 'test' in parameter file is not a 41: real value 41: 41: 41: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 41: [----------] 9 tests from ReadTest (1 ms total) 41: 41: [----------] 1 test from FileIOXdrSerializerTest 41: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect 41: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) 41: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) 41: 41: [----------] 2 tests from TngTest 41: [ RUN ] TngTest.CanOpenTngFile 41: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 41: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 41: [ OK ] TngTest.CanOpenTngFile (0 ms) 41: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal 41: [ OK ] TngTest.CloseBeforeOpenIsNotFatal (0 ms) 41: [----------] 2 tests from TngTest (0 ms total) 41: 41: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 41: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 41: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 41: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 41: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 41: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 41: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (1 ms) 41: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 41: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) 41: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 41: 41: [----------] Global test environment tear-down 41: [==========] 33 tests from 8 test cases ran. (5 ms total) 41: [ PASSED ] 33 tests. 41/52 Test #41: FileIOTests ......................... Passed 0.01 sec test 42 Start 42: SelectionUnitTests 42: Test command: /<>/build/basic-dp/bin/selection-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/SelectionUnitTests.xml" 42: Test timeout computed to be: 30 42: [==========] Running 192 tests from 11 test cases. 42: [----------] Global test environment set-up. 42: [----------] 1 test from IndexGroupTest 42: [ RUN ] IndexGroupTest.RemovesDuplicates 42: [ OK ] IndexGroupTest.RemovesDuplicates (0 ms) 42: [----------] 1 test from IndexGroupTest (0 ms total) 42: 42: [----------] 15 tests from IndexBlockTest 42: [ RUN ] IndexBlockTest.CreatesUnknownBlock 42: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 42: [ RUN ] IndexBlockTest.CreatesAtomBlock 42: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 42: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 42: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 42: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 42: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 42: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 42: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 42: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 42: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (1 ms) 42: [ RUN ] IndexBlockTest.CreatesSingleBlock 42: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 42: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 42: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive 42: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 42: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 42: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 42: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) 42: [----------] 15 tests from IndexBlockTest (1 ms total) 42: 42: [----------] 11 tests from IndexMapTest 42: [ RUN ] IndexMapTest.InitializesAtomBlock 42: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 42: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 42: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 42: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 42: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 42: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 42: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 42: [ RUN ] IndexMapTest.InitializesMoleculeBlock 42: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 42: [ RUN ] IndexMapTest.MapsSingleBlock 42: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 42: [ RUN ] IndexMapTest.MapsResidueBlocks 42: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 42: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 42: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 42: [ RUN ] IndexMapTest.HandlesMultipleRequests 42: [ OK ] IndexMapTest.HandlesMultipleRequests (1 ms) 42: [----------] 11 tests from IndexMapTest (2 ms total) 42: 42: [----------] 3 tests from IndexGroupsAndNamesTest 42: [ RUN ] IndexGroupsAndNamesTest.containsNames 42: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 42: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing 42: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (0 ms) 42: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 42: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (0 ms) 42: [----------] 3 tests from IndexGroupsAndNamesTest (0 ms total) 42: 42: [----------] 15 tests from NeighborhoodSearchTest 42: [ RUN ] NeighborhoodSearchTest.SimpleSearch 42: [ OK ] NeighborhoodSearchTest.SimpleSearch (11 ms) 42: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 42: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (10 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchBox 42: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 42: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 42: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 42: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 42: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 42: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 42: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch 42: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (28 ms) 42: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 42: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 42: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC 42: [ OK ] NeighborhoodSearchTest.HandlesNoPBC (0 ms) 42: [ RUN ] NeighborhoodSearchTest.HandlesNullPBC 42: [ OK ] NeighborhoodSearchTest.HandlesNullPBC (0 ms) 42: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 42: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 42: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions 42: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) 42: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 42: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (1 ms) 42: [----------] 15 tests from NeighborhoodSearchTest (66 ms total) 42: 42: [----------] 12 tests from PositionCalculationTest 42: [ RUN ] PositionCalculationTest.ComputesAtomPositions 42: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 42: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 42: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 42: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 42: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 42: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (1 ms) 42: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 42: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 42: [ RUN ] PositionCalculationTest.ComputesPositionMask 42: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 42: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 42: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 42: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 42: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 42: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 42: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (1 ms) 42: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 42: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) 42: [----------] 12 tests from PositionCalculationTest (2 ms total) 42: 42: [----------] 29 tests from SelectionCollectionTest 42: [ RUN ] SelectionCollectionTest.HandlesNoSelections 42: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 42: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 42: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (1 ms) 42: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 42: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 42: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 42: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 42: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 42: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (1 ms) 42: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 42: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 42: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 42: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 42: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 42: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (1 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 42: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 42: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 42: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 42: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (1 ms) 42: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 42: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 42: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 42: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 42: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (1 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 42: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 42: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 42: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 42: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) 42: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 42: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (1 ms) 42: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 42: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 42: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 42: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 42: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 42: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (1 ms) 42: [----------] 29 tests from SelectionCollectionTest (7 ms total) 42: 42: [----------] 14 tests from SelectionCollectionInteractiveTest 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 42: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 42: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 42: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (1 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 42: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 42: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 42: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (1 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 42: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 42: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 42: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (1 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 42: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 42: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 42: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 42: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (1 ms) 42: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 42: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) 42: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 42: 42: [----------] 66 tests from SelectionCollectionDataTest 42: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 42: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 42: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesResnr 42: [ OK ] SelectionCollectionDataTest.HandlesResnr (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 42: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 42: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 42: [ OK ] SelectionCollectionDataTest.HandlesAtomname (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 42: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 42: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesChain 42: [ OK ] SelectionCollectionDataTest.HandlesChain (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesMass 42: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesCharge 42: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 42: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 42: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 42: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBeta 42: [ OK ] SelectionCollectionDataTest.HandlesBeta (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesResname 42: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 42: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 42: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 42: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 42: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 42: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 42: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 42: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 42: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 42: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 42: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 42: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 42: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 42: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 42: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 42: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 42: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 42: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 42: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 42: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 42: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 42: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 42: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 42: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 42: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 42: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 42: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 42: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 42: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 42: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 42: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 42: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 42: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 42: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 42: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 42: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 42: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 42: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 42: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 42: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 42: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 42: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 42: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 42: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 42: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 42: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 42: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 42: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 42: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 42: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 42: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 42: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (1 ms) 42: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 42: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 42: [----------] 66 tests from SelectionCollectionDataTest (33 ms total) 42: 42: [----------] 17 tests from SelectionOptionTest 42: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 42: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 42: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 42: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (1 ms) 42: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 42: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 42: [ RUN ] SelectionOptionTest.ChecksEmptySelections 42: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 42: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections 42: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooManySelections 42: [ OK ] SelectionOptionTest.HandlesTooManySelections (1 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 42: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 42: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesAdjuster 42: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster 42: [ OK ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster 42: [ OK ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster 42: [ OK ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster (1 ms) 42: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 42: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 42: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 42: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 42: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 42: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) 42: [----------] 17 tests from SelectionOptionTest (3 ms total) 42: 42: [----------] 9 tests from SelectionFileOptionTest 42: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile 42: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (1 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 42: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile 42: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 42: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 42: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 42: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 42: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (1 ms) 42: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 42: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 42: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 42: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 42: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 42: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) 42: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 42: 42: [----------] Global test environment tear-down 42: [==========] 192 tests from 11 test cases ran. (120 ms total) 42: [ PASSED ] 192 tests. 42/52 Test #42: SelectionUnitTests .................. Passed 0.13 sec test 43 Start 43: MdrunTests 43: Test command: /<>/build/basic-dp/bin/mdrun-test "-ntomp" "2" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MdrunTests.xml" 43: Test timeout computed to be: 600 43: [==========] Running 89 tests from 24 test cases. 43: [----------] Global test environment set-up. 43: [----------] 4 tests from DensityFittingTest 43: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 43: Setting the LD random seed to 1371333520 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group rest is 33.00 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: 43: Steepest Descents: 43: Tolerance (Fmax) = 1.00000e+01 43: Number of steps = 2 43: 43: Energy minimization reached the maximum number of steps before the forces 43: reached the requested precision Fmax < 10. 43: 43: writing lowest energy coordinates. 43: 43: Steepest Descents did not converge to Fmax < 10 in 3 steps. 43: Potential Energy = -3.85654101644806e+03 43: Maximum force = 2.88468568366558e+03 on atom 3 43: Norm of force = 1.07544474716821e+03 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 This run will generate roughly 0 Mb of data 43: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (16 ms) 43: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 43: Setting the LD random seed to 1147902177 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group rest is 33.00 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: 43: Steepest Descents: 43: Tolerance (Fmax) = 1.00000e+01 43: Number of steps = 2 43: 43: Energy minimization reached the maximum number of steps before the forces 43: reached the requested precision Fmax < 10. 43: 43: writing lowest energy coordinates. 43: 43: Steepest Descents did not converge to Fmax < 10 in 3 steps. 43: Potential Energy = -2.71386626596691e+04 43: Maximum force = 4.34097106676756e+03 on atom 2 43: Norm of force = 1.25497916295893e+03 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 This run will generate roughly 0 Mb of data 43: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (6 ms) 43: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 43: 43: [WARNING] /<>/src/external/googletest/googletest/src/gtest-death-test.cc:836:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. 43: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (5 ms) 43: [ RUN ] DensityFittingTest.CheckpointWorks 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (2) 43: 43: Setting the LD random seed to 1119900874 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group rest is 33.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.4 43: (ns/day) (hour/ns) 43: Performance: 64.234 0.374 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 43: Can not increase nstlist because an NVE ensemble is used 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 6 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: NOTE: 10 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 197.2 43: (ns/day) (hour/ns) 43: Performance: 212.619 0.113 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (13 ms) 43: [----------] 4 tests from DensityFittingTest (40 ms total) 43: 43: [----------] 3 tests from GromppTest 43: [ RUN ] GromppTest.EmptyMdpFileWorks 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -886474080 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 12.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_EmptyMdpFileWorks_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.061 nm, buffer size 0.061 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.056 nm, buffer size 0.056 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: [ OK ] GromppTest.EmptyMdpFileWorks (4 ms) 43: [ RUN ] GromppTest.SimulatedAnnealingWorks 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -1830792374 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Simulated annealing for group rest: Periodic, 4 timepoints 43: Time (ps) Temperature (K) 43: 0.0 298.0 43: 2.0 320.0 43: 4.0 320.0 43: 6.0 298.0 43: Number of degrees of freedom in T-Coupling group rest is 12.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.061 nm, buffer size 0.061 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.056 nm, buffer size 0.056 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: [ OK ] GromppTest.SimulatedAnnealingWorks (3 ms) 43: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -272874234 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Simulated annealing for group Methanol: Single, 3 timepoints 43: Time (ps) Temperature (K) 43: 0.0 298.0 43: 3.0 280.0 43: 6.0- 270.0 43: Simulated annealing for group SOL: Periodic, 4 timepoints 43: Time (ps) Temperature (K) 43: 0.0 298.0 43: 2.0 320.0 43: 4.0 320.0 43: 6.0 298.0 43: Number of degrees of freedom in T-Coupling group Methanol is 7.20 43: Number of degrees of freedom in T-Coupling group SOL is 4.80 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.061 nm, buffer size 0.061 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.056 nm, buffer size 0.056 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (4 ms) 43: [----------] 3 tests from GromppTest (11 ms total) 43: 43: [----------] 1 test from MdrunTest 43: [ RUN ] MdrunTest.WritesHelp 43: [ OK ] MdrunTest.WritesHelp (1 ms) 43: [----------] 1 test from MdrunTest (1 ms total) 43: 43: [----------] 3 tests from PmeTest 43: [ RUN ] PmeTest.ReproducesEnergies 43: Setting the LD random seed to -2065476808 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 12.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: Estimate for the relative computational load of the PME mesh part: 1.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_input.mdp]: 43: The optimal PME mesh load for parallel simulations is below 0.5 43: and for highly parallel simulations between 0.25 and 0.33, 43: for higher performance, increase the cut-off and the PME grid spacing. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 20 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: Calculating fourier grid dimensions for X Y Z 43: Using a fourier grid of 28x28x28, spacing 0.107 0.107 0.107 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.028 0.014 199.4 43: (ns/day) (hour/ns) 43: Performance: 130.732 0.184 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeAuto.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 20 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.027 0.014 199.4 43: (ns/day) (hour/ns) 43: Performance: 132.833 0.181 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeOnCpu.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 20 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.026 0.013 199.4 43: (ns/day) (hour/ns) 43: Performance: 136.581 0.176 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeOnCpuTune.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] PmeTest.ReproducesEnergies (182 ms) 43: [ RUN ] PmeTest.ScalesTheBox 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 1788454941 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 12.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 43: NVE simulation: will use the initial temperature of 1046.791 K for 43: determining the Verlet buffer size 43: 43: Estimate for the relative computational load of the PME mesh part: 1.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 43: The optimal PME mesh load for parallel simulations is below 0.5 43: and for highly parallel simulations between 0.25 and 0.33, 43: for higher performance, increase the cut-off and the PME grid spacing. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 0 steps, 0.0 ps. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.001 190.3 43: (ns/day) (hour/ns) 43: Performance: 109.848 0.218 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_spc-and-methanol_PmeOnCpu.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 43: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: Calculating fourier grid dimensions for X Y Z 43: Using a fourier grid of 28x28x28, spacing 0.107 0.107 0.107 43: This run will generate roughly 0 Mb of data 43: [ OK ] PmeTest.ScalesTheBox (10 ms) 43: [ RUN ] PmeTest.ScalesTheBoxWithWalls 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 1125859708 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Searching the wall atom type(s) 43: Number of degrees of freedom in T-Coupling group rest is 13.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 43: NVE simulation: will use the initial temperature of 966.268 K for 43: determining the Verlet buffer size 43: 43: Estimate for the relative computational load of the PME mesh part: 1.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 43: The optimal PME mesh load for parallel simulations is below 0.5 43: and for highly parallel simulations between 0.25 and 0.33, 43: for higher performance, increase the cut-off and the PME grid spacing. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 0 steps, 0.0 ps. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 194.3 43: (ns/day) (hour/ns) 43: Performance: 37.383 0.642 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_spc-and-methanol_PmeOnCpu.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 43: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: Calculating fourier grid dimensions for X Y Z 43: Using a fourier grid of 28x28x128, spacing 0.107 0.107 0.118 43: This run will generate roughly 0 Mb of data 43: [ OK ] PmeTest.ScalesTheBoxWithWalls (430 ms) 43: [----------] 3 tests from PmeTest (622 ms total) 43: 43: [----------] 1 test from CompelTest 43: [ RUN ] CompelTest.SwapCanRun 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Setting the LD random seed to -1397812707 43: Generated 330891 of the 330891 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 330891 of the 330891 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Protein' 43: Excluding 3 bonded neighbours molecule type 'OCT' 43: Excluding 1 bonded neighbours molecule type 'NA' 43: Excluding 1 bonded neighbours molecule type 'CL' 43: Excluding 3 bonded neighbours molecule type 'Protein' 43: Excluding 3 bonded neighbours molecule type 'OCT' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Split0 group 'Ch0' contains 83 atoms. 43: Split1 group 'Ch1' contains 83 atoms. 43: Solvent group 'SOL' contains 11931 atoms. 43: Swap group 'NA+' contains 19 atoms. 43: Swap group 'CL-' contains 19 atoms. 43: Number of degrees of freedom in T-Coupling group System is 27869.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 43: Removing center of mass motion in the presence of position restraints 43: might cause artifacts 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: SWAP: Determining initial numbers of ions per compartment. 43: SWAP: Setting pointers for checkpoint writing 43: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 43: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 43: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 43: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 43: starting mdrun 'Channel_coco in octane membrane' 43: 2 steps, 0.0 ps. 43: turning all bonds into constraints... 43: turning all bonds into constraints... 43: turning all bonds into constraints... 43: turning all bonds into constraints... 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 43: Calculated rlist for 1x1 atom pair-list as 1.314 nm, buffer size 0.314 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.260 nm, buffer size 0.260 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 1 Mb of data 43: 43: Writing final coordinates. 43: 43: NOTE: 35 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.304 0.152 199.9 43: (ns/day) (hour/ns) 43: Performance: 8.536 2.812 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: SWAP: Setting pointers for checkpoint writing 43: SWAP: Copying channel fluxes from checkpoint file data 43: SWAP: Channel 0 flux history for ion type NA+ (charge 1): 0 molecules 43: SWAP: Channel 1 flux history for ion type NA+ (charge 1): 0 molecules 43: SWAP: Channel 0 flux history for ion type CL- (charge -1): 0 molecules 43: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 43: starting mdrun 'Channel_coco in octane membrane' 43: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: NOTE: 20 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.229 0.115 199.8 43: (ns/day) (hour/ns) 43: Performance: 11.285 2.127 43: [ OK ] CompelTest.SwapCanRun (782 ms) 43: [----------] 1 test from CompelTest (782 ms total) 43: 43: [----------] 6 tests from BondedInteractionsTest 43: [ RUN ] BondedInteractionsTest.NormalBondWorks 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 2077721029 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: 43: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 43: In moleculetype 'butane' 2 atoms are not bound by a potential or 43: constraint to any other atom in the same moleculetype. Although 43: technically this might not cause issues in a simulation, this often means 43: that the user forgot to add a bond/potential/constraint or put multiple 43: molecules in the same moleculetype definition by mistake. Run with -v to 43: get information for each atom. 43: 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: NOTE: 52 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 191.7 43: (ns/day) (hour/ns) 43: Performance: 267.840 0.090 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 43: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -2071808332 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: 43: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 43: In moleculetype 'butane' 2 atoms are not bound by a potential or 43: constraint to any other atom in the same moleculetype. Although 43: technically this might not cause issues in a simulation, this often means 43: that the user forgot to add a bond/potential/constraint or put multiple 43: molecules in the same moleculetype definition by mistake. Run with -v to 43: get information for each atom. 43: 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 191.6 43: (ns/day) (hour/ns) 43: Performance: 283.116 0.085 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.TabulatedBondWorks (6 ms) 43: [ RUN ] BondedInteractionsTest.NormalAngleWorks 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -1578963782 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: 43: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 43: In moleculetype 'butane' 1 atoms are not bound by a potential or 43: constraint to any other atom in the same moleculetype. Although 43: technically this might not cause issues in a simulation, this often means 43: that the user forgot to add a bond/potential/constraint or put multiple 43: molecules in the same moleculetype definition by mistake. Run with -v to 43: get information for each atom. 43: 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: NOTE: 54 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 192.2 43: (ns/day) (hour/ns) 43: Performance: 276.843 0.087 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 43: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -1483532799 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: 43: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 43: In moleculetype 'butane' 1 atoms are not bound by a potential or 43: constraint to any other atom in the same moleculetype. Although 43: technically this might not cause issues in a simulation, this often means 43: that the user forgot to add a bond/potential/constraint or put multiple 43: molecules in the same moleculetype definition by mistake. Run with -v to 43: get information for each atom. 43: 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 191.5 43: (ns/day) (hour/ns) 43: Performance: 271.248 0.088 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 43: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -95508091 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 191.9 43: (ns/day) (hour/ns) 43: Performance: 275.790 0.087 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 43: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -977107945 43: Generated 3 of the 3 non-bonded parameter combinations 43: Excluding 3 bonded neighbours molecule type 'butane' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'A single butane', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/butane1.gro' 43: 43: Reading frames from gro file 'A single butane', 4 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 191.3 43: (ns/day) (hour/ns) 43: Performance: 280.486 0.086 43: This run will generate roughly 0 Mb of data 43: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) 43: [----------] 6 tests from BondedInteractionsTest (30 ms total) 43: 43: [----------] 6 tests from MdrunTerminationTest 43: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault 43: Setting the LD random seed to -293641203 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.3 43: (ns/day) (hour/ns) 43: Performance: 99.932 0.240 43: Reading toplogy and stuff from /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.003 0.002 196.5 43: (ns/day) (hour/ns) 43: Performance: 151.627 0.158 43: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (12 ms) 43: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 43: Setting the LD random seed to -721610436 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 1, rlist from 1.025 to 1 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 100 steps, 0.1 ps. 43: 43: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 163.106 0.147 43: Reading toplogy and stuff from /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Setting nsteps to 102 43: Writing statusfile with starting step 0 and length 102 steps... 43: time 0.000 and length 0.102 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 102 steps, 0.1 ps (continuing from step 4, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 192.6 43: (ns/day) (hour/ns) 43: Performance: 1969.716 0.012 43: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (14 ms) 43: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 43: Setting the LD random seed to -1820827684 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 197.2 43: (ns/day) (hour/ns) 43: Performance: 115.239 0.208 43: Reading toplogy and stuff from /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 198.7 43: (ns/day) (hour/ns) 43: Performance: 106.303 0.226 43: Reading toplogy and stuff from /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Setting nsteps to 6 43: Writing statusfile with starting step 0 and length 6 steps... 43: time 0.000 and length 0.006 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 198.4 43: (ns/day) (hour/ns) 43: Performance: 120.049 0.200 43: Reading toplogy and stuff from /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Setting nsteps to 8 43: Writing statusfile with starting step 0 and length 8 steps... 43: time 0.000 and length 0.008 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 198.7 43: (ns/day) (hour/ns) 43: Performance: 97.346 0.247 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: NOTE: 12 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.000 0.000 188.0 43: (ns/day) (hour/ns) 43: Performance: 343.822 0.070 43: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (24 ms) 43: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 43: Setting the LD random seed to 1413621120 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.1 43: (ns/day) (hour/ns) 43: Performance: 111.756 0.215 43: Reading toplogy and stuff from /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 4 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 197.0 43: (ns/day) (hour/ns) 43: Performance: 206.019 0.116 43: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (12 ms) 43: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 43: Setting the LD random seed to -958760314 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 197.2 43: (ns/day) (hour/ns) 43: Performance: 119.784 0.200 43: Reading toplogy and stuff from /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (7 ms) 43: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 43: Setting the LD random seed to 748641925 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.024 nm, buffer size 0.024 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 196.9 43: (ns/day) (hour/ns) 43: Performance: 136.750 0.176 43: Reading toplogy and stuff from /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Setting nsteps to 4 43: Writing statusfile with starting step 0 and length 4 steps... 43: time 0.000 and length 0.004 ps 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 80, rlist from 1.025 to 1.254 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 198.6 43: (ns/day) (hour/ns) 43: Performance: 120.555 0.199 43: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (9 ms) 43: [----------] 6 tests from MdrunTerminationTest (78 ms total) 43: 43: [----------] 4 tests from MimicTest 43: [ RUN ] MimicTest.OneQuantumMol 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to -497378297 43: Generated 10 of the 10 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 10 of the 10 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 21.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 43: 43: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: NOTE: 30 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.000 0.000 188.0 43: (ns/day) (hour/ns) 43: Performance: 435.039 0.055 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 43: [ OK ] MimicTest.OneQuantumMol (3 ms) 43: [ RUN ] MimicTest.AllQuantumMol 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 445233788 43: Generated 10 of the 10 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 10 of the 10 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 21.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 43: 43: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: NOTE: 34 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.000 0.000 189.9 43: (ns/day) (hour/ns) 43: Performance: 423.845 0.057 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 43: [ OK ] MimicTest.AllQuantumMol (4 ms) 43: [ RUN ] MimicTest.TwoQuantumMol 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 430647179 43: Generated 10 of the 10 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 10 of the 10 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 21.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 43: NVE simulation with an initial temperature of zero: will use a Verlet 43: buffer of 10%. Check your energy drift! 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 43: 43: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: NOTE: 36 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.000 0.000 189.8 43: (ns/day) (hour/ns) 43: Performance: 420.404 0.057 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 43: [ OK ] MimicTest.TwoQuantumMol (3 ms) 43: [ RUN ] MimicTest.BondCuts 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 43: For a correct single-point energy evaluation with nsteps = 0, use 43: continuation = yes to avoid constraining the input coordinates. 43: 43: Setting the LD random seed to 1984519953 43: Generated 2211 of the 2211 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2211 of the 2211 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 43: Number of degrees of freedom in T-Coupling group rest is 66.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 43: NVE simulation: will use the initial temperature of 300.368 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/ala.gro' 43: 43: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 43: Reading frame 0 time 0.000 Last frame 0 time 0.000 43: 43: NOTE: 16 % of the run time was spent in pair search, 43: you might want to increase nstlist (this has no effect on accuracy) 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.001 0.000 192.3 43: (ns/day) (hour/ns) 43: Performance: 221.644 0.108 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 43: Calculated rlist for 1x1 atom pair-list as 1.034 nm, buffer size 0.034 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.025 nm, buffer size 0.025 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: [ OK ] MimicTest.BondCuts (12 ms) 43: [----------] 4 tests from MimicTest (22 ms total) 43: 43: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 43: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 43: Setting the LD random seed to 781971762 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 1 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 1.113 nm, buffer size 0.113 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.104 nm, buffer size 0.104 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 50.542 0.475 43: Reading frame 0 time 0.000 43: # Atoms 6 43: Reading frame 1 time 0.001 Last frame 1 time 0.001 43: 43: 43: Item #frames Timestep (ps) 43: Step 2 0.001 43: Time 2 0.001 43: Lambda 0 43: Coords 2 0.001 43: Velocities 0 43: Forces 0 43: Box 2 0.001 43: Checking file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc 43: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (7 ms) 43: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 43: Setting the LD random seed to -1491692105 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 1 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 1.113 nm, buffer size 0.113 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.104 nm, buffer size 0.104 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.4 43: (ns/day) (hour/ns) 43: Performance: 73.151 0.328 43: Reading frame 0 time 0.000 43: # Atoms 6 43: Reading frame 1 time 0.001 Last frame 1 time 0.001 43: 43: 43: Item #frames Timestep (ps) 43: Step 2 0.001 43: Time 2 0.001 43: Lambda 0 43: Coords 2 0.001 43: Velocities 0 43: Forces 0 43: Box 2 0.001 43: Checking file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc 43: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (5 ms) 43: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 43: Setting the LD random seed to -728049592 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 9.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 1 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 1.113 nm, buffer size 0.113 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.104 nm, buffer size 0.104 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 197.4 43: (ns/day) (hour/ns) 43: Performance: 75.885 0.316 43: Reading frame 0 time 0.000 43: # Atoms 3 43: Reading frame 1 time 0.001 Last frame 1 time 0.001 43: 43: 43: Item #frames Timestep (ps) 43: Step 2 0.001 43: Time 2 0.001 43: Lambda 0 43: Coords 2 0.001 43: Velocities 0 43: Forces 0 43: Box 2 0.001 43: Checking file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc 43: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms) 43: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (18 ms total) 43: 43: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 511.125 0.047 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.5 43: (ns/day) (hour/ns) 43: Performance: 334.924 0.072 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.6 43: (ns/day) (hour/ns) 43: Performance: 324.107 0.074 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (16 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.3 43: (ns/day) (hour/ns) 43: Performance: 482.805 0.050 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 198.7 43: (ns/day) (hour/ns) 43: Performance: 299.055 0.080 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 198.8 43: (ns/day) (hour/ns) 43: Performance: 320.760 0.075 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (16 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.708 nm, buffer size 0.008 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.708 nm, buffer size 0.008 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.708 nm, buffer size 0.008 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.708 nm, buffer size 0.008 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 517.480 0.046 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 196.8 43: (ns/day) (hour/ns) 43: Performance: 320.729 0.075 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 293.062 0.082 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (16 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 420.978 0.057 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.6 43: (ns/day) (hour/ns) 43: Performance: 313.243 0.077 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 256.386 0.094 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (17 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 0.880 nm, buffer size 0.180 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.880 nm, buffer size 0.180 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 0.880 nm, buffer size 0.180 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.880 nm, buffer size 0.180 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 495.822 0.048 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 253.320 0.095 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 303.507 0.079 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (17 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: NVE simulation: will use the initial temperature of 2573.591 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 0.880 nm, buffer size 0.180 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.880 nm, buffer size 0.180 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 2573.59 K 43: Calculated rlist for 1x1 atom pair-list as 0.880 nm, buffer size 0.180 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.880 nm, buffer size 0.180 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 198.8 43: (ns/day) (hour/ns) 43: Performance: 400.168 0.060 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 198.7 43: (ns/day) (hour/ns) 43: Performance: 288.270 0.083 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.9 43: (ns/day) (hour/ns) 43: Performance: 253.261 0.095 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (17 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.731 nm, buffer size 0.031 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.731 nm, buffer size 0.031 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.731 nm, buffer size 0.031 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 497.705 0.048 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 251.038 0.096 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.731 to 0.816 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.5 43: (ns/day) (hour/ns) 43: Performance: 290.867 0.083 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (18 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 3 of the 3 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 3 of the 3 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 9.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.754 to 0.9 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.754 nm, buffer size 0.054 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 198.1 43: (ns/day) (hour/ns) 43: Performance: 407.016 0.059 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.754 to 0.9 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.2 43: (ns/day) (hour/ns) 43: Performance: 289.962 0.083 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.754 to 0.9 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 244.252 0.098 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (18 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: NVE simulation: will use the initial temperature of 456.887 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 6 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 6 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: NVE simulation: will use the initial temperature of 456.887 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 6 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 6 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps. 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 43: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 43: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 198.0 43: (ns/day) (hour/ns) 43: Performance: 286.913 0.084 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.6 43: (ns/day) (hour/ns) 43: Performance: 181.244 0.132 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.4 43: (ns/day) (hour/ns) 43: Performance: 210.691 0.114 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (37 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: NVE simulation: will use the initial temperature of 456.887 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 6 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 6 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: NVE simulation: will use the initial temperature of 456.887 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 6 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 6 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps. 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 43: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 43: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.011 0.005 198.1 43: (ns/day) (hour/ns) 43: Performance: 272.171 0.088 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.4 43: (ns/day) (hour/ns) 43: Performance: 195.194 0.123 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.6 43: (ns/day) (hour/ns) 43: Performance: 185.808 0.129 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (39 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 5 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 5 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.745 to 0.873 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps. 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.748 nm, buffer size 0.048 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.744 nm, buffer size 0.044 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.748 nm, buffer size 0.048 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.744 nm, buffer size 0.044 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.011 0.006 198.0 43: (ns/day) (hour/ns) 43: Performance: 262.678 0.091 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.745 to 0.873 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.1 43: (ns/day) (hour/ns) 43: Performance: 198.436 0.121 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.745 to 0.873 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.4 43: (ns/day) (hour/ns) 43: Performance: 180.752 0.133 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (53 ms) 43: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 5 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2145 of the 2145 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2145 of the 2145 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 43: 43: NOTE 3 [file unknown]: 43: You are using constraints on all bonds, whereas the forcefield has been 43: parametrized only with constraints involving hydrogen atoms. We suggest 43: using constraints = h-bonds instead, this will also improve performance. 43: 43: Cleaning up constraints and constant bonded interactions with virtual sites 43: Removed 18 Angles with virtual sites, 21 left 43: Removed 10 Proper Dih.s with virtual sites, 44 left 43: Converted 15 Constraints with virtual sites to connections, 7 left 43: Number of degrees of freedom in T-Coupling group System is 23.00 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: There are 9 non-linear virtual site constructions. Their contribution to 43: the energy error is approximated. In most cases this does not affect the 43: error significantly. 43: 43: 43: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 5 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 40, rlist from 0.727 to 0.874 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps. 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning all bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.012 0.006 198.1 43: (ns/day) (hour/ns) 43: Performance: 234.021 0.103 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 40, rlist from 0.727 to 0.874 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.004 197.5 43: (ns/day) (hour/ns) 43: Performance: 174.823 0.137 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 40, rlist from 0.727 to 0.874 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Alanine dipeptide in vacuo' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.005 197.6 43: (ns/day) (hour/ns) 43: Performance: 167.230 0.144 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (51 ms) 43: [----------] 12 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (315 ms total) 43: 43: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 43: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 293.480 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 293.480 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 43: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 43: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 197.7 43: (ns/day) (hour/ns) 43: Performance: 288.417 0.083 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.004 196.3 43: (ns/day) (hour/ns) 43: Performance: 173.327 0.138 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.004 197.5 43: (ns/day) (hour/ns) 43: Performance: 175.831 0.136 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms) 43: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 293.480 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 293.480 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 43: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 43: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.012 0.006 199.0 43: (ns/day) (hour/ns) 43: Performance: 241.829 0.099 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.004 198.7 43: (ns/day) (hour/ns) 43: Performance: 179.687 0.134 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.005 198.8 43: (ns/day) (hour/ns) 43: Performance: 169.737 0.141 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (38 ms) 43: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.728 to 0.807 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.011 0.006 198.0 43: (ns/day) (hour/ns) 43: Performance: 263.397 0.091 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.728 to 0.807 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 195.7 43: (ns/day) (hour/ns) 43: Performance: 189.677 0.127 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.728 to 0.807 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.004 197.3 43: (ns/day) (hour/ns) 43: Performance: 176.306 0.136 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (56 ms) 43: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 2485 of the 2485 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 2485 of the 2485 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'nonanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 79.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.013 0.007 197.5 43: (ns/day) (hour/ns) 43: Performance: 223.908 0.107 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.010 0.005 196.2 43: (ns/day) (hour/ns) 43: Performance: 154.705 0.155 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun '30 system in water' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.005 197.3 43: (ns/day) (hour/ns) 43: Performance: 165.608 0.145 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (58 ms) 43: [----------] 4 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (189 ms total) 43: 43: [----------] 6 tests from NormalNVT/MdrunNoAppendContinuationIsExact 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.2 43: (ns/day) (hour/ns) 43: Performance: 458.787 0.052 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 196.2 43: (ns/day) (hour/ns) 43: Performance: 304.187 0.079 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 247.458 0.097 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (19 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 445.065 0.054 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.6 43: (ns/day) (hour/ns) 43: Performance: 327.196 0.073 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.6 43: (ns/day) (hour/ns) 43: Performance: 315.242 0.076 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (16 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 469.916 0.051 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.3 43: (ns/day) (hour/ns) 43: Performance: 268.171 0.089 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 197.6 43: (ns/day) (hour/ns) 43: Performance: 323.561 0.074 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (16 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 457.051 0.053 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 306.157 0.078 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 264.260 0.091 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (17 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.8 43: (ns/day) (hour/ns) 43: Performance: 521.466 0.046 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.9 43: (ns/day) (hour/ns) 43: Performance: 264.581 0.091 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 198.8 43: (ns/day) (hour/ns) 43: Performance: 306.272 0.078 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (16 ms) 43: [ RUN ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 434.395 0.055 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.2 43: (ns/day) (hour/ns) 43: Performance: 281.454 0.085 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 240.932 0.100 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalNVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalNVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (18 ms) 43: [----------] 6 tests from NormalNVT/MdrunNoAppendContinuationIsExact (102 ms total) 43: 43: [----------] 2 tests from LeapfrogNPH/MdrunNoAppendContinuationIsExact 43: [ RUN ] LeapfrogNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 197.1 43: (ns/day) (hour/ns) 43: Performance: 441.873 0.054 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.5 43: (ns/day) (hour/ns) 43: Performance: 255.223 0.094 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.5 43: (ns/day) (hour/ns) 43: Performance: 264.882 0.091 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (18 ms) 43: [ RUN ] LeapfrogNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.3 43: (ns/day) (hour/ns) 43: Performance: 419.231 0.057 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.3 43: (ns/day) (hour/ns) 43: Performance: 265.140 0.091 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 235.029 0.102 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (19 ms) 43: [----------] 2 tests from LeapfrogNPH/MdrunNoAppendContinuationIsExact (38 ms total) 43: 43: [----------] 6 tests from LeapfrogNPT/MdrunNoAppendContinuationIsExact 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.4 43: (ns/day) (hour/ns) 43: Performance: 402.180 0.060 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.3 43: (ns/day) (hour/ns) 43: Performance: 266.222 0.090 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.6 43: (ns/day) (hour/ns) 43: Performance: 260.274 0.092 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (19 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 43: The Berendsen thermostat does not generate the correct kinetic energy 43: distribution. You might want to consider using the V-rescale thermostat. 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 197.2 43: (ns/day) (hour/ns) 43: Performance: 432.231 0.056 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.9 43: (ns/day) (hour/ns) 43: Performance: 276.867 0.087 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 250.325 0.096 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (19 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.4 43: (ns/day) (hour/ns) 43: Performance: 397.535 0.060 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.4 43: (ns/day) (hour/ns) 43: Performance: 236.820 0.101 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 198.0 43: (ns/day) (hour/ns) 43: Performance: 207.434 0.116 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (20 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.5 43: (ns/day) (hour/ns) 43: Performance: 396.971 0.060 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 196.8 43: (ns/day) (hour/ns) 43: Performance: 227.456 0.106 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 197.4 43: (ns/day) (hour/ns) 43: Performance: 285.145 0.084 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (19 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: 43: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Using Berendsen pressure coupling invalidates the true ensemble for the 43: thermostat 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: There was 1 warning 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: 43: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: 43: Using Berendsen pressure coupling invalidates the true ensemble for the 43: thermostat 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: There was 1 warning 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.3 43: (ns/day) (hour/ns) 43: Performance: 397.971 0.060 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.2 43: (ns/day) (hour/ns) 43: Performance: 272.290 0.088 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 197.4 43: (ns/day) (hour/ns) 43: Performance: 230.494 0.104 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (20 ms) 43: [ RUN ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: 43: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.5 43: (ns/day) (hour/ns) 43: Performance: 379.908 0.063 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.1 43: (ns/day) (hour/ns) 43: Performance: 211.250 0.114 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 264.903 0.091 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/LeapfrogNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] LeapfrogNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (20 ms) 43: [----------] 6 tests from LeapfrogNPT/MdrunNoAppendContinuationIsExact (117 ms total) 43: 43: [----------] 1 test from VelocityVerletNPH/MdrunNoAppendContinuationIsExact 43: [ RUN ] VelocityVerletNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 197.7 43: (ns/day) (hour/ns) 43: Performance: 352.215 0.068 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.1 43: (ns/day) (hour/ns) 43: Performance: 263.299 0.091 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.3 43: (ns/day) (hour/ns) 43: Performance: 236.958 0.101 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] VelocityVerletNPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (20 ms) 43: [----------] 1 test from VelocityVerletNPH/MdrunNoAppendContinuationIsExact (20 ms total) 43: 43: [----------] 1 test from VelocityVerletNPT/MdrunNoAppendContinuationIsExact 43: [ RUN ] VelocityVerletNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.4 43: (ns/day) (hour/ns) 43: Performance: 405.356 0.059 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.4 43: (ns/day) (hour/ns) 43: Performance: 250.460 0.096 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.7 43: (ns/day) (hour/ns) 43: Performance: 251.348 0.095 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocityVerletNPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] VelocityVerletNPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (19 ms) 43: [----------] 1 test from VelocityVerletNPT/MdrunNoAppendContinuationIsExact (19 ms total) 43: 43: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 43: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 197.4 43: (ns/day) (hour/ns) 43: Performance: 394.429 0.061 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 8 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.5 43: (ns/day) (hour/ns) 43: Performance: 243.959 0.098 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps (continuing from step 8, 0.0 ps). 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.8 43: (ns/day) (hour/ns) 43: Performance: 239.551 0.100 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (20 ms) 43: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (20 ms total) 43: 43: [----------] 3 tests from Checking/InitialConstraintsTest 43: [ RUN ] Checking/InitialConstraintsTest.Works/0 43: Setting the LD random seed to -1936208754 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 11.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 1141.954 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 1 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 43: Calculated rlist for 1x1 atom pair-list as 1.101 nm, buffer size 0.101 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.096 nm, buffer size 0.096 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 196.2 43: (ns/day) (hour/ns) 43: Performance: 77.442 0.310 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (7 ms) 43: [ RUN ] Checking/InitialConstraintsTest.Works/1 43: Setting the LD random seed to 246926418 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 11.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 1141.954 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 1 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 43: Calculated rlist for 1x1 atom pair-list as 1.101 nm, buffer size 0.101 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.096 nm, buffer size 0.096 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 65.925 0.364 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (6 ms) 43: [ RUN ] Checking/InitialConstraintsTest.Works/2 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 43: Integrator method md-vv-avek is implemented primarily for validation 43: purposes; for molecular dynamics, you should probably be using md or md-vv 43: 43: Setting the LD random seed to 1953291020 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group rest is 11.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 43: NVE simulation: will use the initial temperature of 1141.954 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 1 steps, 0.0 ps. 43: turning H bonds into constraints... 43: turning H bonds into constraints... 43: Determining Verlet buffer for a tolerance of 0.0001 kJ/mol/ps at 1141.95 K 43: Calculated rlist for 1x1 atom pair-list as 1.101 nm, buffer size 0.101 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.096 nm, buffer size 0.096 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 196.6 43: (ns/day) (hour/ns) 43: Performance: 74.812 0.321 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (6 ms) 43: [----------] 3 tests from Checking/InitialConstraintsTest (19 ms total) 43: 43: [----------] 2 tests from WithIntegrator/ImdTest 43: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 43: Setting the LD random seed to 727754773 43: Generated 20503 of the 20503 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 1 43: Generated 17396 of the 20503 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Glycine' 43: 43: NOTE 1 [file glycine_vacuo.top, line 12]: 43: The bond in molecule-type Glycine between atoms 1 N and 2 H1 has an 43: estimated oscillational period of 1.0e-02 ps, which is less than 10 times 43: the time step of 2.0e-03 ps. 43: Maybe you forgot to change the constraints mdp option. 43: 43: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 50, rlist from 1.026 to 1.34 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: IMD: Enabled. This simulation will accept incoming IMD connections. 43: IMD: Pulling from IMD remote is enabled (-imdpull). 43: IMD: Setting port for connection requests to 0. 43: IMD: Setting up incoming socket. 43: IMD: Listening for IMD connection on port 40463. 43: IMD: -imdwait not set, starting simulation. 43: starting mdrun 'Glycine' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K 43: Calculated rlist for 1x1 atom pair-list as 1.026 nm, buffer size 0.026 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.026 nm, buffer size 0.026 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 196.6 43: (ns/day) (hour/ns) 43: Performance: 168.840 0.142 43: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (82 ms) 43: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 43: Setting tcoupl from 'V-rescale' to 'no'. Temperature coupling does not 43: apply to steep. 43: 43: Setting the LD random seed to 1320521033 43: Generated 20503 of the 20503 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 1 43: Generated 17396 of the 20503 1-4 parameter combinations 43: Excluding 3 bonded neighbours molecule type 'Glycine' 43: Group 'Heavy_Atoms' with 5 atoms can be activated for interactive molecular dynamics (IMD). 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: IMD: Enabled. This simulation will accept incoming IMD connections. 43: IMD: Pulling from IMD remote is enabled (-imdpull). 43: IMD: Setting port for connection requests to 0. 43: IMD: Setting up incoming socket. 43: IMD: Listening for IMD connection on port 56300. 43: IMD: -imdwait not set, starting simulation. 43: 43: Steepest Descents: 43: Tolerance (Fmax) = 1.00000e+01 43: Number of steps = 2 43: 43: Energy minimization reached the maximum number of steps before the forces 43: reached the requested precision Fmax < 10. 43: 43: writing lowest energy coordinates. 43: 43: Steepest Descents did not converge to Fmax < 10 in 3 steps. 43: Potential Energy = 1.19770464690297e+03 43: Maximum force = 1.77948604657896e+04 on atom 9 43: Norm of force = 7.87328617833980e+03 43: This run will generate roughly 0 Mb of data 43: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (76 ms) 43: [----------] 2 tests from WithIntegrator/ImdTest (158 ms total) 43: 43: [----------] 2 tests from Argon12/OutputFiles 43: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.5 43: (ns/day) (hour/ns) 43: Performance: 384.221 0.062 43: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (8 ms) 43: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 199.1 43: (ns/day) (hour/ns) 43: Performance: 428.474 0.056 43: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms) 43: [----------] 2 tests from Argon12/OutputFiles (14 ms total) 43: 43: [----------] 4 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest 43: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 199.0 43: (ns/day) (hour/ns) 43: Performance: 430.450 0.056 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 501.228 0.048 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 43: 43: 43: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/0 (13 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.004 199.0 43: (ns/day) (hour/ns) 43: Performance: 419.145 0.057 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 503.152 0.048 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (13 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 330891 of the 330891 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 330891 of the 330891 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 43: NVE simulation: will use the initial temperature of 398.997 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 43: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.009 0.004 199.1 43: (ns/day) (hour/ns) 43: Performance: 334.143 0.072 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 433.967 0.055 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (360 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 330891 of the 330891 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 330891 of the 330891 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_3_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.9 43: (ns/day) (hour/ns) 43: Performance: 354.220 0.068 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 420.806 0.057 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_3_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_3_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (358 ms) 43: [----------] 4 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (744 ms total) 43: 43: [----------] 8 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 43: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 463.133 0.052 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 198.9 43: (ns/day) (hour/ns) 43: Performance: 549.709 0.044 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (12 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: 43: NVE simulation: will use the initial temperature of 68.810 K for 43: determining the Verlet buffer size 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.0 43: (ns/day) (hour/ns) 43: Performance: 433.661 0.055 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.9 43: (ns/day) (hour/ns) 43: Performance: 481.447 0.050 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (13 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.2 43: (ns/day) (hour/ns) 43: Performance: 449.810 0.053 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.003 199.0 43: (ns/day) (hour/ns) 43: Performance: 533.801 0.045 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (12 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_3_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_3_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 1 of the 1 non-bonded parameter combinations 43: Excluding 1 bonded neighbours molecule type 'Argon' 43: Number of degrees of freedom in T-Coupling group System is 33.00 43: 43: There were 2 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 43: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.9 43: (ns/day) (hour/ns) 43: Performance: 459.506 0.052 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'Argon' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.9 43: (ns/day) (hour/ns) 43: Performance: 523.459 0.046 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_3_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_3_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (12 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 330891 of the 330891 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 330891 of the 330891 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_input.mdp]: 43: NVE simulation: will use the initial temperature of 398.997 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 43: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.2 43: (ns/day) (hour/ns) 43: Performance: 352.881 0.068 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.8 43: (ns/day) (hour/ns) 43: Performance: 488.665 0.049 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (360 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 330891 of the 330891 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 330891 of the 330891 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: 43: NVE simulation: will use the initial temperature of 398.997 K for 43: determining the Verlet buffer size 43: 43: 43: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 4 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 43: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.2 43: (ns/day) (hour/ns) 43: Performance: 353.651 0.068 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Can not increase nstlist because an NVE ensemble is used 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 198.9 43: (ns/day) (hour/ns) 43: Performance: 455.093 0.053 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (360 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 330891 of the 330891 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 330891 of the 330891 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.008 0.004 198.3 43: (ns/day) (hour/ns) 43: Performance: 380.612 0.063 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 199.0 43: (ns/day) (hour/ns) 43: Performance: 509.519 0.047 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (359 ms) 43: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: 43: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 43: that with the Verlet scheme, nstlist has no effect on the accuracy of 43: your simulation. 43: 43: 43: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: 43: Setting nstcalcenergy (100) equal to nstenergy (4) 43: 43: Generated 330891 of the 330891 non-bonded parameter combinations 43: Generating 1-4 interactions: fudge = 0.5 43: Generated 330891 of the 330891 1-4 parameter combinations 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 27.00 43: 43: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There were 3 notes 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 43: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.007 0.003 198.1 43: (ns/day) (hour/ns) 43: Performance: 433.234 0.055 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc2' 43: 16 steps, 0.0 ps. 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 199.1 43: (ns/day) (hour/ns) 43: Performance: 517.132 0.046 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 43: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 43: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 43: 43: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (358 ms) 43: [----------] 8 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (1486 ms total) 43: 43: [----------] 3 tests from MdrunCanWrite/Trajectories 43: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 43: Setting the LD random seed to -1244729911 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 50, rlist from 1.023 to 1.181 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 6 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.5 43: (ns/day) (hour/ns) 43: Performance: 186.551 0.129 43: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (8 ms) 43: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 43: Setting the LD random seed to 1495756896 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 50, rlist from 1.023 to 1.181 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 6 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.6 43: (ns/day) (hour/ns) 43: Performance: 186.072 0.129 43: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms) 43: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 43: Setting the LD random seed to 1639656396 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 50, rlist from 1.023 to 1.181 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 6 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.006 0.003 197.1 43: (ns/day) (hour/ns) 43: Performance: 195.629 0.123 43: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms) 43: [----------] 3 tests from MdrunCanWrite/Trajectories (22 ms total) 43: 43: [----------] 3 tests from MdrunCanWrite/NptTrajectories 43: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 43: Setting the LD random seed to -922281305 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 50, rlist from 1.023 to 1.181 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 196.2 43: (ns/day) (hour/ns) 43: Performance: 116.361 0.206 43: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (6 ms) 43: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 43: Setting the LD random seed to 924814739 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 50, rlist from 1.023 to 1.181 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.005 0.002 196.6 43: (ns/day) (hour/ns) 43: Performance: 105.111 0.228 43: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (6 ms) 43: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 43: Setting the LD random seed to -1040054983 43: Generated 8 of the 10 non-bonded parameter combinations 43: Excluding 2 bonded neighbours molecule type 'Methanol' 43: Excluding 2 bonded neighbours molecule type 'SOL' 43: Number of degrees of freedom in T-Coupling group System is 12.00 43: 43: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2_input.mdp]: 43: You are using a plain Coulomb cut-off, which might produce artifacts. 43: You might want to consider using PME electrostatics. 43: 43: 43: 43: There was 1 note 43: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 43: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 43: Changing nstlist from 10 to 50, rlist from 1.023 to 1.181 43: 43: Using 1 MPI thread 43: 43: Non-default thread affinity set, disabling internal thread affinity 43: 43: Using 2 OpenMP threads 43: 43: starting mdrun 'spc-and-methanol' 43: 2 steps, 0.0 ps. 43: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 43: Calculated rlist for 1x1 atom pair-list as 1.025 nm, buffer size 0.025 nm 43: Set rlist, assuming 4x4 atom pair-list, to 1.022 nm, buffer size 0.022 nm 43: Note that mdrun will redetermine rlist based on the actual pair-list setup 43: This run will generate roughly 0 Mb of data 43: 43: Writing final coordinates. 43: 43: Core t (s) Wall t (s) (%) 43: Time: 0.004 0.002 196.0 43: (ns/day) (hour/ns) 43: Performance: 118.920 0.202 43: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (6 ms) 43: [----------] 3 tests from MdrunCanWrite/NptTrajectories (18 ms total) 43: 43: [----------] Global test environment tear-down 43: [==========] 89 tests from 24 test cases ran. (4885 ms total) 43: [ PASSED ] 89 tests. 43/52 Test #43: MdrunTests .......................... Passed 4.90 sec test 44 Start 44: MdrunNonIntegratorTests 44: Test command: /<>/build/basic-dp/bin/mdrun-non-integrator-test "-ntomp" "2" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MdrunNonIntegratorTests.xml" 44: Test timeout computed to be: 600 44: [==========] Running 65 tests from 7 test cases. 44: [----------] Global test environment set-up. 44: [----------] 1 test from NonbondedBenchTest 44: [ RUN ] NonbondedBenchTest.BasicEndToEndTest 44: SIMD width: 2 44: System size: 3000 atoms 44: Cut-off radius: 1 nm 44: Number of threads: 1 44: Number of iterations: 1 44: Compute energies: no 44: Ewald excl. corr.: analytical 44: 44: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 44: total useful 44: Ewald all geom. 4xM 23.935 23.9351 0.0443 0.0263 44: [ OK ] NonbondedBenchTest.BasicEndToEndTest (29 ms) 44: [----------] 1 test from NonbondedBenchTest (29 ms total) 44: 44: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = -4.79910463671095e+01 44: Maximum force = 1.86297359432257e+02 on atom 13 44: Norm of force = 8.77219865482273e+01 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (390 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 3.02331e+02 on atom 3 44: F-Norm = 1.18024e+02 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = -5.58622538633293e+01 44: Maximum force = 4.27274822366523e+02 on atom 13 44: Norm of force = 1.84530029253829e+02 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (366 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: Number of degrees of freedom in T-Coupling group System is 22.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 3.19376899751523e+02 44: Maximum force = 9.99884921009767e+03 on atom 9 44: Norm of force = 4.61669565054298e+03 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 turning H bonds into constraints... 44: This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (75 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: 44: NOTE 3 [file glycine_vacuo.top, line 12]: 44: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 44: 44: Number of degrees of freedom in T-Coupling group System is 22.00 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 2.41575e+04 on atom 10 44: F-Norm = 1.18451e+04 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 1.51743018140929e+02 44: Maximum force = 7.42089573409108e+03 on atom 9 44: Norm of force = 3.56929298615740e+03 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 turning H bonds into constraints... 44: This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (74 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = -1.56984193848274e+02 44: Maximum force = 4.56923624626366e+02 on atom 17 44: Norm of force = 1.83258377168339e+02 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 turning all bonds into constraints... 44: This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 44: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: 44: NOTE 4 [file unknown]: 44: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 5 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 1.06800e+03 on atom 28 44: F-Norm = 4.26922e+02 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = -1.69410778678182e+02 44: Maximum force = 2.18225948474083e+02 on atom 17 44: Norm of force = 7.92068036537875e+01 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 turning all bonds into constraints... 44: This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) 44: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (927 ms total) 44: 44: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents converged to Fmax < 10 in 1 steps 44: Potential Energy = -9.74257075835447e-01 44: Maximum force = 4.01322929015133e+00 on atom 1 44: Norm of force = 1.63839399694378e+00 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 4.01323e+00 on atom 1 44: F-Norm = 1.63839e+00 44: 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 44: Potential Energy = -9.90642313893957e-01 44: Maximum force = 2.57812909491105e+00 on atom 1 44: Norm of force = 1.05251679559258e+00 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: 44: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 44: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: 44: There was 1 warning 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Low-Memory BFGS Minimizer: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: Using 10 BFGS correction steps. 44: 44: F-max = 4.01323e+00 on atom 1 44: F-Norm = 1.63839e+00 44: 44: 44: writing lowest energy coordinates. 44: 44: Low-Memory BFGS Minimizer converged to Fmax < 10 in 0 steps 44: Potential Energy = -9.90642313893957e-01 44: Maximum force = 2.57812909491105e+00 on atom 1 44: Norm of force = 1.05251679559258e+00 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Steepest Descents: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Steepest Descents did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 3.19395484891518e+02 44: Maximum force = 9.97041707197910e+03 on atom 9 44: Norm of force = 4.62274878665467e+03 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (76 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Polak-Ribiere Conjugate Gradients: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: F-max = 2.41672e+04 on atom 10 44: F-Norm = 1.19357e+04 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 1.56258793899481e+02 44: Maximum force = 7.50181017480396e+03 on atom 9 44: Norm of force = 3.61390332564874e+03 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (74 ms) 44: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: 44: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Glycine' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: 44: There was 1 warning 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: 44: Low-Memory BFGS Minimizer: 44: Tolerance (Fmax) = 1.00000e+01 44: Number of steps = 4 44: Using 10 BFGS correction steps. 44: 44: F-max = 2.41672e+04 on atom 10 44: F-Norm = 1.19357e+04 44: 44: 44: Energy minimization reached the maximum number of steps before the forces 44: reached the requested precision Fmax < 10. 44: 44: writing lowest energy coordinates. 44: 44: Low-Memory BFGS Minimizer did not converge to Fmax < 10 in 5 steps. 44: Potential Energy = 5.61116097794204e+02 44: Maximum force = 1.26854826291223e+04 on atom 10 44: Norm of force = 6.06436286976271e+03 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 44: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (76 ms) 44: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (236 ms total) 44: 44: [----------] 5 tests from NormalModesWorks/NormalModesTest 44: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 3 of the 3 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 3 of the 3 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 15.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: Small system size (N=6), using full Hessian format. 44: Allocating Hessian memory... 44: 44: starting normal mode calculation '2 scaled waters' 44: 12 steps. 44: 44: Maximum force: 9.96989e-06 44: 44: 44: Writing Hessian... 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading double precision matrix generated by GROMACS 2020-Ubuntu-2020-2 44: 44: Diagonalizing to find vectors 7 through 18... 44: Writing eigenvalues... 44: 44: Writing average structure & eigenvectors 7--18 to eigenvec.trr 44: This run will generate roughly 0 Mb of data 44: There are: 6 Atoms 44: Using begin = 7 and end = 18 44: Full matrix storage format, nrow=18, ncols=18 44: Writing eigenfrequencies - negative eigenvalues will be set to zero. 44: Cannot compute entropy when -first = 7 44: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (8 ms) 44: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 20503 of the 20503 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 1 44: Generated 17396 of the 20503 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 44: 44: NOTE 3 [file villin.top, line 2452]: 44: System has non-zero total charge: -2.000000 44: Total charge should normally be an integer. See 44: http://www.gromacs.org/Documentation/Floating_Point_Arithmetic 44: for discussion on how close it should be to an integer. 44: 44: 44: 44: Number of degrees of freedom in T-Coupling group System is 765.00 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: Small system size (N=256), using full Hessian format. 44: Allocating Hessian memory... 44: 44: starting normal mode calculation 'AMYLOID BETA A4 PROTEIN' 44: 512 steps. 44: 44: Maximum force: 6.97568e-04 44: 44: 44: Writing Hessian... 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading double precision matrix generated by GROMACS 2020-Ubuntu-2020-2 44: 44: Diagonalizing to find vectors 7 through 50... 44: Writing eigenvalues... 44: 44: Writing average structure & eigenvectors 7--50 to eigenvec.trr 44: This run will generate roughly 0 Mb of data 44: There are: 256 Atoms 44: Using begin = 7 and end = 50 44: Full matrix storage format, nrow=768, ncols=768 44: Writing eigenfrequencies - negative eigenvalues will be set to zero. 44: Cannot compute entropy when -first = 7 44: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (1163 ms) 44: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 15.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: Small system size (N=6), using full Hessian format. 44: Allocating Hessian memory... 44: 44: starting normal mode calculation 'flex spc dimer' 44: 12 steps. 44: 44: Maximum force: 3.36401e-04 44: 44: 44: Writing Hessian... 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading double precision matrix generated by GROMACS 2020-Ubuntu-2020-2 44: 44: Diagonalizing to find vectors 7 through 18... 44: Writing eigenvalues... 44: 44: Writing average structure & eigenvectors 7--18 to eigenvec.trr 44: This run will generate roughly 0 Mb of data 44: There are: 6 Atoms 44: Using begin = 7 and end = 18 44: Full matrix storage format, nrow=18, ncols=18 44: Writing eigenfrequencies - negative eigenvalues will be set to zero. 44: Cannot compute entropy when -first = 7 44: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (365 ms) 44: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: 44: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 44: nstcomm to nstcalcenergy 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Number of degrees of freedom in T-Coupling group System is 6.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: Small system size (N=3), using full Hessian format. 44: Allocating Hessian memory... 44: 44: starting normal mode calculation '1 TIP5P' 44: 6 steps. 44: 44: Maximum force: 2.42882e-04 44: 44: 44: Writing Hessian... 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading double precision matrix generated by GROMACS 2020-Ubuntu-2020-2 44: 44: Diagonalizing to find vectors 7 through 9... 44: Writing eigenvalues... 44: 44: Writing average structure & eigenvectors 7--9 to eigenvec.trr 44: This run will generate roughly 0 Mb of data 44: There are: 3 Atoms 44: There are: 2 VSites 44: Using begin = 7 and end = 9 44: Full matrix storage format, nrow=9, ncols=9 44: Writing eigenfrequencies - negative eigenvalues will be set to zero. 44: Cannot compute entropy when -first = 7 44: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (356 ms) 44: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: Generated 6 of the 10 non-bonded parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SW' 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Number of degrees of freedom in T-Coupling group System is 15.00 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: Small system size (N=6), using full Hessian format. 44: Allocating Hessian memory... 44: 44: starting normal mode calculation 'sw dimer' 44: 12 steps. 44: 44: Maximum force: 1.07599e-03 44: The force is probably not small enough to ensure that you are at a minimum. 44: Be aware that negative eigenvalues may occur 44: when the resulting matrix is diagonalized. 44: 44: 44: Writing Hessian... 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Reading double precision matrix generated by GROMACS 2020-Ubuntu-2020-2 44: 44: Diagonalizing to find vectors 7 through 18... 44: Writing eigenvalues... 44: 44: Writing average structure & eigenvectors 7--18 to eigenvec.trr 44: This run will generate roughly 0 Mb of data 44: There are: 6 Atoms 44: There are: 2 Shells 44: There are: 2 VSites 44: 44: NOTE: in the current version shell prediction during the crun is disabled 44: 44: Using begin = 7 and end = 18 44: Full matrix storage format, nrow=18, ncols=18 44: Writing eigenfrequencies - negative eigenvalues will be set to zero. 44: Cannot compute entropy when -first = 7 44: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (6 ms) 44: [----------] 5 tests from NormalModesWorks/NormalModesTest (1898 ms total) 44: 44: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_input.mdp]: 44: NVE simulation: will use the initial temperature of 68.810 K for 44: determining the Verlet buffer size 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Argon' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 44: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.008 0.004 198.4 44: (ns/day) (hour/ns) 44: Performance: 381.296 0.063 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Argon', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.trr' 44: 44: trr version: GMX_trn_file (double precision) 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 28 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.000 195.2 44: (ns/day) (hour/ns) 44: Performance: 3034.775 0.008 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (10 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: 44: NVE simulation: will use the initial temperature of 68.810 K for 44: determining the Verlet buffer size 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Argon' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 44: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.006 0.003 198.4 44: (ns/day) (hour/ns) 44: Performance: 491.432 0.049 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Argon', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 29 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.000 196.0 44: (ns/day) (hour/ns) 44: Performance: 3081.838 0.008 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (9 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Argon' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 44: Calculated rlist for 1x1 atom pair-list as 0.708 nm, buffer size 0.008 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.708 nm, buffer size 0.008 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.006 0.003 197.9 44: (ns/day) (hour/ns) 44: Performance: 512.103 0.047 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 100, rlist from 0.708 to 0.73 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Argon', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 27 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.000 195.3 44: (ns/day) (hour/ns) 44: Performance: 3283.899 0.007 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (9 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 1 of the 1 non-bonded parameter combinations 44: Excluding 1 bonded neighbours molecule type 'Argon' 44: Number of degrees of freedom in T-Coupling group System is 33.00 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Argon' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 44: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.006 0.003 198.0 44: (ns/day) (hour/ns) 44: Performance: 495.942 0.048 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Argon', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 26 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.000 196.1 44: (ns/day) (hour/ns) 44: Performance: 3160.900 0.008 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (8 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 44: NVE simulation: will use the initial temperature of 398.997 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'spc2' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 44: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.007 0.003 198.0 44: (ns/day) (hour/ns) 44: Performance: 425.309 0.056 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'spc2', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 27 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 195.8 44: (ns/day) (hour/ns) 44: Performance: 2760.123 0.009 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (361 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 44: NVE simulation: will use the initial temperature of 398.997 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'spc2' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 44: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.007 0.004 198.7 44: (ns/day) (hour/ns) 44: Performance: 401.708 0.060 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'spc2', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 27 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.000 194.8 44: (ns/day) (hour/ns) 44: Performance: 2958.979 0.008 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (360 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 100, rlist from 0.734 to 0.826 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'spc2' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.735 nm, buffer size 0.035 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.733 nm, buffer size 0.033 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.006 0.003 197.7 44: (ns/day) (hour/ns) 44: Performance: 468.557 0.051 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 100, rlist from 0.734 to 0.826 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'spc2', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 28 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 195.2 44: (ns/day) (hour/ns) 44: Performance: 2700.830 0.009 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (360 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 330891 of the 330891 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 330891 of the 330891 1-4 parameter combinations 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 27.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'spc2' 44: 16 steps, 0.0 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.007 0.004 198.0 44: (ns/day) (hour/ns) 44: Performance: 398.460 0.060 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'spc2', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 26 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.001 0.001 195.7 44: (ns/day) (hour/ns) 44: Performance: 2550.970 0.009 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (361 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: NVE simulation: will use the initial temperature of 456.887 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: There are 9 non-linear virtual site constructions. Their contribution to 44: the energy error is approximated. In most cases this does not affect the 44: error significantly. 44: 44: 44: NOTE 6 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 6 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Alanine dipeptide in vacuo' 44: 16 steps, 0.0 ps. 44: turning all bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 44: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.8 44: (ns/day) (hour/ns) 44: Performance: 295.062 0.081 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 20 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 195.4 44: (ns/day) (hour/ns) 44: Performance: 1739.789 0.014 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (21 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: NVE simulation: will use the initial temperature of 456.887 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: There are 9 non-linear virtual site constructions. Their contribution to 44: the energy error is approximated. In most cases this does not affect the 44: error significantly. 44: 44: 44: NOTE 6 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 6 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Alanine dipeptide in vacuo' 44: 16 steps, 0.0 ps. 44: turning all bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 456.887 K 44: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 198.2 44: (ns/day) (hour/ns) 44: Performance: 286.353 0.084 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 195.4 44: (ns/day) (hour/ns) 44: Performance: 1738.807 0.014 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (21 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 44: There are 9 non-linear virtual site constructions. Their contribution to 44: the energy error is approximated. In most cases this does not affect the 44: error significantly. 44: 44: 44: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 5 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 100, rlist from 0.745 to 0.873 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Alanine dipeptide in vacuo' 44: 16 steps, 0.0 ps. 44: turning all bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.748 nm, buffer size 0.048 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.744 nm, buffer size 0.044 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.8 44: (ns/day) (hour/ns) 44: Performance: 309.655 0.078 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 100, rlist from 0.745 to 0.873 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 195.8 44: (ns/day) (hour/ns) 44: Performance: 1648.099 0.015 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (31 ms) 44: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2145 of the 2145 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2145 of the 2145 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 44: 44: NOTE 3 [file unknown]: 44: You are using constraints on all bonds, whereas the forcefield has been 44: parametrized only with constraints involving hydrogen atoms. We suggest 44: using constraints = h-bonds instead, this will also improve performance. 44: 44: Cleaning up constraints and constant bonded interactions with virtual sites 44: Removed 18 Angles with virtual sites, 21 left 44: Removed 10 Proper Dih.s with virtual sites, 44 left 44: Converted 15 Constraints with virtual sites to connections, 7 left 44: Number of degrees of freedom in T-Coupling group System is 23.00 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 44: There are 9 non-linear virtual site constructions. Their contribution to 44: the energy error is approximated. In most cases this does not affect the 44: error significantly. 44: 44: 44: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 5 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 40, rlist from 0.727 to 0.874 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'Alanine dipeptide in vacuo' 44: 16 steps, 0.0 ps. 44: turning all bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.729 nm, buffer size 0.029 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.726 nm, buffer size 0.026 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 198.0 44: (ns/day) (hour/ns) 44: Performance: 263.330 0.091 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 40, rlist from 0.727 to 0.874 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun 'Alanine dipeptide in vacuo', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 18 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 196.1 44: (ns/day) (hour/ns) 44: Performance: 1483.408 0.016 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (28 ms) 44: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1580 ms total) 44: 44: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.7 44: (ns/day) (hour/ns) 44: Performance: 288.013 0.083 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.5 44: (ns/day) (hour/ns) 44: Performance: 1414.602 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (22 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.7 44: (ns/day) (hour/ns) 44: Performance: 293.152 0.082 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.2 44: (ns/day) (hour/ns) 44: Performance: 1357.856 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (22 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.7 44: (ns/day) (hour/ns) 44: Performance: 302.271 0.079 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.3 44: (ns/day) (hour/ns) 44: Performance: 1366.591 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (22 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.009 0.005 197.5 44: (ns/day) (hour/ns) 44: Performance: 305.858 0.078 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.2 44: (ns/day) (hour/ns) 44: Performance: 1356.959 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (22 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.6 44: (ns/day) (hour/ns) 44: Performance: 296.182 0.081 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.1 44: (ns/day) (hour/ns) 44: Performance: 1395.062 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (22 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.4 44: (ns/day) (hour/ns) 44: Performance: 301.193 0.080 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 16 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.8 44: (ns/day) (hour/ns) 44: Performance: 1363.567 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (22 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.019 0.010 192.0 44: (ns/day) (hour/ns) 44: Performance: 151.851 0.158 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 13 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.003 0.001 184.3 44: (ns/day) (hour/ns) 44: Performance: 1006.797 0.024 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (30 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 197.8 44: (ns/day) (hour/ns) 44: Performance: 278.106 0.086 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.7 44: (ns/day) (hour/ns) 44: Performance: 1340.425 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (23 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.025 0.013 198.4 44: (ns/day) (hour/ns) 44: Performance: 116.152 0.207 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 15 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.003 0.002 183.0 44: (ns/day) (hour/ns) 44: Performance: 886.416 0.027 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (34 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.013 0.006 197.7 44: (ns/day) (hour/ns) 44: Performance: 226.002 0.106 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 186.5 44: (ns/day) (hour/ns) 44: Performance: 1406.207 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (28 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 198.0 44: (ns/day) (hour/ns) 44: Performance: 255.881 0.094 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.7 44: (ns/day) (hour/ns) 44: Performance: 1377.901 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (22 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 199.0 44: (ns/day) (hour/ns) 44: Performance: 261.153 0.092 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.5 44: (ns/day) (hour/ns) 44: Performance: 1446.488 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (23 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 199.0 44: (ns/day) (hour/ns) 44: Performance: 262.712 0.091 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 16 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.3 44: (ns/day) (hour/ns) 44: Performance: 1375.747 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (23 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 198.9 44: (ns/day) (hour/ns) 44: Performance: 260.116 0.092 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.5 44: (ns/day) (hour/ns) 44: Performance: 1382.229 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (23 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.013 0.006 199.1 44: (ns/day) (hour/ns) 44: Performance: 228.593 0.105 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 183.1 44: (ns/day) (hour/ns) 44: Performance: 1405.566 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (23 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 199.0 44: (ns/day) (hour/ns) 44: Performance: 258.794 0.093 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 184.1 44: (ns/day) (hour/ns) 44: Performance: 1373.906 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (24 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 199.0 44: (ns/day) (hour/ns) 44: Performance: 253.815 0.095 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.1 44: (ns/day) (hour/ns) 44: Performance: 1411.362 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (23 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.013 0.006 199.0 44: (ns/day) (hour/ns) 44: Performance: 232.239 0.103 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 19 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 186.8 44: (ns/day) (hour/ns) 44: Performance: 1341.885 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (24 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 199.0 44: (ns/day) (hour/ns) 44: Performance: 265.508 0.090 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.7 44: (ns/day) (hour/ns) 44: Performance: 1385.960 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (23 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 199.1 44: (ns/day) (hour/ns) 44: Performance: 233.985 0.103 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 16 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.8 44: (ns/day) (hour/ns) 44: Performance: 1397.911 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (23 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.013 0.007 199.1 44: (ns/day) (hour/ns) 44: Performance: 218.507 0.110 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 20 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.2 44: (ns/day) (hour/ns) 44: Performance: 1344.814 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (24 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 44: NVE simulation: will use the initial temperature of 293.480 K for 44: determining the Verlet buffer size 44: 44: 44: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 4 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 293.48 K 44: Calculated rlist for 1x1 atom pair-list as 0.751 nm, buffer size 0.051 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.748 nm, buffer size 0.048 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 199.0 44: (ns/day) (hour/ns) 44: Performance: 264.972 0.091 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 16 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 183.2 44: (ns/day) (hour/ns) 44: Performance: 1387.521 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (23 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 198.0 44: (ns/day) (hour/ns) 44: Performance: 260.711 0.092 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.9 44: (ns/day) (hour/ns) 44: Performance: 1376.977 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (30 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 198.0 44: (ns/day) (hour/ns) 44: Performance: 241.715 0.099 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 16 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.9 44: (ns/day) (hour/ns) 44: Performance: 1331.157 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (31 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 198.1 44: (ns/day) (hour/ns) 44: Performance: 236.255 0.102 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.2 44: (ns/day) (hour/ns) 44: Performance: 1381.299 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (31 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 198.0 44: (ns/day) (hour/ns) 44: Performance: 240.789 0.100 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 16 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 186.6 44: (ns/day) (hour/ns) 44: Performance: 1371.764 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (31 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 197.6 44: (ns/day) (hour/ns) 44: Performance: 234.421 0.102 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.0 44: (ns/day) (hour/ns) 44: Performance: 1378.826 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (31 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 198.0 44: (ns/day) (hour/ns) 44: Performance: 234.386 0.102 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 188.2 44: (ns/day) (hour/ns) 44: Performance: 1327.428 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (31 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 197.9 44: (ns/day) (hour/ns) 44: Performance: 248.361 0.097 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.2 44: (ns/day) (hour/ns) 44: Performance: 1378.209 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (30 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 198.1 44: (ns/day) (hour/ns) 44: Performance: 236.237 0.102 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 16 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.3 44: (ns/day) (hour/ns) 44: Performance: 1350.711 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (30 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.011 0.006 197.8 44: (ns/day) (hour/ns) 44: Performance: 257.809 0.093 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.5 44: (ns/day) (hour/ns) 44: Performance: 1385.649 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (31 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.012 0.006 198.1 44: (ns/day) (hour/ns) 44: Performance: 240.912 0.100 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 16 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 182.6 44: (ns/day) (hour/ns) 44: Performance: 1349.528 0.018 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (31 ms) 44: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 44: Setting nstcalcenergy (100) equal to nstenergy (4) 44: 44: Generated 2485 of the 2485 non-bonded parameter combinations 44: Generating 1-4 interactions: fudge = 0.5 44: Generated 2485 of the 2485 1-4 parameter combinations 44: Excluding 3 bonded neighbours molecule type 'nonanol' 44: Excluding 2 bonded neighbours molecule type 'SOL' 44: Number of degrees of freedom in T-Coupling group System is 79.00 44: 44: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: 44: You are using a plain Coulomb cut-off, which might produce artifacts. 44: You might want to consider using PME electrostatics. 44: 44: 44: 44: There were 3 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun '30 system in water' 44: 16 steps, 0.0 ps. 44: turning H bonds into constraints... 44: turning H bonds into constraints... 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 44: Calculated rlist for 1x1 atom pair-list as 0.752 nm, buffer size 0.052 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.013 0.006 198.2 44: (ns/day) (hour/ns) 44: Performance: 232.519 0.103 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Changing nstlist from 8 to 25, rlist from 0.75 to 0.883 44: 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting md rerun '30 system in water', reading coordinates from input trajectory '/<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.trr' 44: 44: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 44: 44: NOTE: 17 % of the run time was spent in pair search, 44: you might want to increase nstlist (this has no effect on accuracy) 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.002 0.001 187.0 44: (ns/day) (hour/ns) 44: Performance: 1406.528 0.017 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 44: 44: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (32 ms) 44: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (868 ms total) 44: 44: [----------] 2 tests from Angles1/SimpleMdrunTest 44: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: Generated 3 of the 3 non-bonded parameter combinations 44: Excluding 3 bonded neighbours molecule type 'butane' 44: Number of degrees of freedom in T-Coupling group System is 9.00 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0_input.mdp]: 44: NVE simulation: will use the initial temperature of 238.919 K for 44: determining the Verlet buffer size 44: 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'This_incredible_box_of_butane' 44: 50 steps, 0.1 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 238.919 K 44: Calculated rlist for 1x1 atom pair-list as 0.700 nm, buffer size 0.000 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.700 nm, buffer size 0.000 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 198.7 44: (ns/day) (hour/ns) 44: Performance: 893.271 0.027 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 44: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (9 ms) 44: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 44: 44: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: 44: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 44: that with the Verlet scheme, nstlist has no effect on the accuracy of 44: your simulation. 44: 44: Generated 3 of the 3 non-bonded parameter combinations 44: Excluding 3 bonded neighbours molecule type 'butane' 44: Number of degrees of freedom in T-Coupling group System is 9.00 44: 44: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: 44: NVE simulation: will use the initial temperature of 238.919 K for 44: determining the Verlet buffer size 44: 44: 44: There were 2 notes 44: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 44: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 44: Can not increase nstlist because an NVE ensemble is used 44: Using 1 MPI thread 44: 44: Non-default thread affinity set, disabling internal thread affinity 44: 44: Using 2 OpenMP threads 44: 44: starting mdrun 'This_incredible_box_of_butane' 44: 50 steps, 0.1 ps. 44: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 238.919 K 44: Calculated rlist for 1x1 atom pair-list as 0.700 nm, buffer size 0.000 nm 44: Set rlist, assuming 4x4 atom pair-list, to 0.700 nm, buffer size 0.000 nm 44: Note that mdrun will redetermine rlist based on the actual pair-list setup 44: This run will generate roughly 0 Mb of data 44: 44: Writing final coordinates. 44: 44: Core t (s) Wall t (s) (%) 44: Time: 0.010 0.005 199.2 44: (ns/day) (hour/ns) 44: Performance: 912.635 0.026 44: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 44: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 44: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (9 ms) 44: [----------] 2 tests from Angles1/SimpleMdrunTest (18 ms total) 44: 44: [----------] Global test environment tear-down 44: [==========] 65 tests from 7 test cases ran. (5556 ms total) 44: [ PASSED ] 65 tests. 44/52 Test #44: MdrunNonIntegratorTests ............. Passed 5.58 sec test 45 Start 45: MdrunTpiTests 45: Test command: /<>/build/basic-dp/bin/mdrun-tpi-test "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MdrunTpiTests.xml" 45: Test timeout computed to be: 600 45: [==========] Running 2 tests from 1 test case. 45: [----------] Global test environment set-up. 45: [----------] 2 tests from Simple/TpiTest 45: [ RUN ] Simple/TpiTest.ReproducesOutput/0 45: Ignoring obsolete mdp entry 'ns_type' 45: Generated 331705 of the 331705 non-bonded parameter combinations 45: Generating 1-4 interactions: fudge = 0.5 45: Generated 331705 of the 331705 1-4 parameter combinations 45: Excluding 2 bonded neighbours molecule type 'SOL' 45: Excluding 3 bonded neighbours molecule type 'methane' 45: Number of degrees of freedom in T-Coupling group System is 1308.00 45: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 45: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 45: TPI is not implemented for GPUs. 45: 45: Using 1 MPI thread 45: 45: Non-default thread affinity set, disabling internal thread affinity 45: 45: Using 1 OpenMP thread 45: 45: Reading frames from gro file '216 water molecules', 648 atoms. 45: Reading frame 0 time 0.000 mu 8.706e+02 8.706e+02 45: Last frame 0 time 0.000 45: Analysing residue names: 45: There are: 216 Water residues 45: There are: 1 Other residues 45: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 45: This run will generate roughly 0 Mb of data 45: [ OK ] Simple/TpiTest.ReproducesOutput/0 (422 ms) 45: [ RUN ] Simple/TpiTest.ReproducesOutput/1 45: Ignoring obsolete mdp entry 'ns_type' 45: Generated 331705 of the 331705 non-bonded parameter combinations 45: Generating 1-4 interactions: fudge = 0.5 45: Generated 331705 of the 331705 1-4 parameter combinations 45: Excluding 2 bonded neighbours molecule type 'SOL' 45: Excluding 3 bonded neighbours molecule type 'methane' 45: Number of degrees of freedom in T-Coupling group System is 1308.00 45: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 45: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 45: TPI is not implemented for GPUs. 45: 45: Using 1 MPI thread 45: 45: Non-default thread affinity set, disabling internal thread affinity 45: 45: Using 1 OpenMP thread 45: 45: Reading frames from gro file '216 water molecules', 648 atoms. 45: Reading frame 0 time 0.000 mu 9.144e+01 9.144e+01 45: Last frame 0 time 0.000 45: Analysing residue names: 45: There are: 216 Water residues 45: There are: 1 Other residues 45: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 45: This run will generate roughly 0 Mb of data 45: [ OK ] Simple/TpiTest.ReproducesOutput/1 (371 ms) 45: [----------] 2 tests from Simple/TpiTest (793 ms total) 45: 45: [----------] Global test environment tear-down 45: [==========] 2 tests from 1 test case ran. (793 ms total) 45: [ PASSED ] 2 tests. 45/52 Test #45: MdrunTpiTests ....................... Passed 0.80 sec test 46 Start 46: MdrunMpiTests 46: Test command: /<>/build/basic-dp/bin/mdrun-mpi-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MdrunMpiTests.xml" 46: Test timeout computed to be: 600 46: [==========] Running 22 tests from 7 test cases. 46: [----------] Global test environment set-up. 46: [----------] 1 test from DomainDecompositionSpecialCasesTest 46: [ RUN ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecompositionSpecialCasesTest_AnEmptyDomainWorks_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to 2326175 46: Generated 3 of the 3 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 3 of the 3 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 9.00 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecompositionSpecialCasesTest_AnEmptyDomainWorks_input.mdp]: 46: NVE simulation with an initial temperature of zero: will use a Verlet 46: buffer of 10%. Check your energy drift! 46: 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecompositionSpecialCasesTest_AnEmptyDomainWorks_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecompositionSpecialCasesTest_AnEmptyDomainWorks.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting mdrun 'spc2' 46: 0 steps, 0.0 ps. 46: 46: NOTE: 56 % of the run time was spent in domain decomposition, 46: 12 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: Core t (s) Wall t (s) (%) 46: Time: 0.002 0.000 353.9 46: (ns/day) (hour/ns) 46: Performance: 202.678 0.118 46: This run will generate roughly 0 Mb of data 46: [ OK ] DomainDecompositionSpecialCasesTest.AnEmptyDomainWorks (12 ms) 46: [----------] 1 test from DomainDecompositionSpecialCasesTest (12 ms total) 46: 46: [----------] 4 tests from MimicTest 46: [ RUN ] MimicTest.OneQuantumMol 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to 727525888 46: Generated 10 of the 10 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 10 of the 10 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 21.00 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 46: NVE simulation with an initial temperature of zero: will use a Verlet 46: buffer of 10%. Check your energy drift! 46: 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 46: 46: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 46: Reading frame 0 time 0.000 Last frame 0 time 0.000 46: 46: NOTE: 71 % of the run time was spent in domain decomposition, 46: 4 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: NOTE: 5 % of the run time was spent communicating energies, 46: you might want to increase some nst* mdp options 46: 46: Core t (s) Wall t (s) (%) 46: Time: 3.616 0.940 384.7 46: (ns/day) (hour/ns) 46: Performance: 0.092 261.105 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MimicTest.OneQuantumMol (2757 ms) 46: [ RUN ] MimicTest.AllQuantumMol 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to 1667386412 46: Generated 10 of the 10 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 10 of the 10 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 21.00 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 46: NVE simulation with an initial temperature of zero: will use a Verlet 46: buffer of 10%. Check your energy drift! 46: 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 46: 46: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 46: Reading frame 0 time 0.000 Last frame 0 time 0.000 46: 46: NOTE: 71 % of the run time was spent in domain decomposition, 46: 5 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: NOTE: 5 % of the run time was spent communicating energies, 46: you might want to increase some nst* mdp options 46: 46: Core t (s) Wall t (s) (%) 46: Time: 3.712 0.964 385.1 46: (ns/day) (hour/ns) 46: Performance: 0.090 267.773 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MimicTest.AllQuantumMol (2780 ms) 46: [ RUN ] MimicTest.TwoQuantumMol 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to 1611071365 46: Generated 10 of the 10 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 10 of the 10 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 21.00 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 46: NVE simulation with an initial temperature of zero: will use a Verlet 46: buffer of 10%. Check your energy drift! 46: 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting md rerun 'Generated by gmx solvate', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/4water.gro' 46: 46: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 46: Reading frame 0 time 0.000 Last frame 0 time 0.000 46: 46: NOTE: 71 % of the run time was spent in domain decomposition, 46: 4 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: NOTE: 5 % of the run time was spent communicating energies, 46: you might want to increase some nst* mdp options 46: 46: Core t (s) Wall t (s) (%) 46: Time: 3.600 0.936 384.6 46: (ns/day) (hour/ns) 46: Performance: 0.092 259.995 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MimicTest.TwoQuantumMol (2756 ms) 46: [ RUN ] MimicTest.BondCuts 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to 862024860 46: Generated 2211 of the 2211 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 2211 of the 2211 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' 46: Number of degrees of freedom in T-Coupling group rest is 66.00 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 46: NVE simulation: will use the initial temperature of 300.368 K for 46: determining the Verlet buffer size 46: 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: starting md rerun 'UNNAMED in water', reading coordinates from input trajectory '/<>/src/testutils/simulationdatabase/ala.gro' 46: 46: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 46: Reading frame 0 time 0.000 Last frame 0 time 0.000 46: 46: NOTE: 62 % of the run time was spent in domain decomposition, 46: 6 % of the run time was spent in pair search, 46: you might want to increase nstlist (this has no effect on accuracy) 46: 46: NOTE: 6 % of the run time was spent communicating energies, 46: you might want to increase some nst* mdp options 46: 46: Core t (s) Wall t (s) (%) 46: Time: 3.840 1.000 384.0 46: (ns/day) (hour/ns) 46: Performance: 0.086 277.773 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 46: Calculated rlist for 1x1 atom pair-list as 1.034 nm, buffer size 0.034 nm 46: Set rlist, assuming 4x4 atom pair-list, to 1.025 nm, buffer size 0.025 nm 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: This run will generate roughly 0 Mb of data 46: [ OK ] MimicTest.BondCuts (2812 ms) 46: [----------] 4 tests from MimicTest (11105 ms total) 46: 46: [----------] 1 test from MultiSimTerminationTest 46: [ RUN ] MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 46: [ OK ] MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (1 ms) 46: [----------] 1 test from MultiSimTerminationTest (1 ms total) 46: 46: [----------] 3 tests from PmeTest 46: [ RUN ] PmeTest.ReproducesEnergies 46: Setting the LD random seed to 333809004 46: Generated 8 of the 10 non-bonded parameter combinations 46: Excluding 2 bonded neighbours molecule type 'Methanol' 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 12.00 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_input.mdp]: 46: NVE simulation: will use the initial temperature of 1046.791 K for 46: determining the Verlet buffer size 46: 46: Estimate for the relative computational load of the PME mesh part: 1.00 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_input.mdp]: 46: The optimal PME mesh load for parallel simulations is below 0.5 46: and for highly parallel simulations between 0.25 and 0.33, 46: for higher performance, increase the cut-off and the PME grid spacing. 46: 46: 46: 46: There were 2 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 20 steps, 0.0 ps. 46: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 46: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 46: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: Calculating fourier grid dimensions for X Y Z 46: Using a fourier grid of 28x28x28, spacing 0.107 0.107 0.107 46: This run will generate roughly 0 Mb of data 46: 46: Writing final coordinates. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 17.412 4.400 395.7 46: (ns/day) (hour/ns) 46: Performance: 0.412 58.199 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeAuto.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 20 steps, 0.0 ps. 46: 46: Writing final coordinates. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 17.523 4.428 395.7 46: (ns/day) (hour/ns) 46: Performance: 0.410 58.571 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeOnCpu.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 20 steps, 0.0 ps. 46: 46: Writing final coordinates. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 17.430 4.404 395.8 46: (ns/day) (hour/ns) 46: Performance: 0.412 58.253 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ReproducesEnergies_spc-and-methanol_PmeOnCpuTune.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] PmeTest.ReproducesEnergies (17249 ms) 46: [ RUN ] PmeTest.ScalesTheBox 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to -1467037060 46: Generated 8 of the 10 non-bonded parameter combinations 46: Excluding 2 bonded neighbours molecule type 'Methanol' 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group rest is 12.00 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 46: NVE simulation: will use the initial temperature of 1046.791 K for 46: determining the Verlet buffer size 46: 46: Estimate for the relative computational load of the PME mesh part: 1.00 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_input.mdp]: 46: The optimal PME mesh load for parallel simulations is below 0.5 46: and for highly parallel simulations between 0.25 and 0.33, 46: for higher performance, increase the cut-off and the PME grid spacing. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 0 steps, 0.0 ps. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 0.862 0.264 326.6 46: (ns/day) (hour/ns) 46: Performance: 0.327 73.315 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBox_spc-and-methanol_PmeOnCpu.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 46: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 46: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: Calculating fourier grid dimensions for X Y Z 46: Using a fourier grid of 28x28x28, spacing 0.107 0.107 0.107 46: This run will generate roughly 0 Mb of data 46: [ OK ] PmeTest.ScalesTheBox (1503 ms) 46: [ RUN ] PmeTest.ScalesTheBoxWithWalls 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 46: For a correct single-point energy evaluation with nsteps = 0, use 46: continuation = yes to avoid constraining the input coordinates. 46: 46: Setting the LD random seed to -762129441 46: Generated 8 of the 10 non-bonded parameter combinations 46: Excluding 2 bonded neighbours molecule type 'Methanol' 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Searching the wall atom type(s) 46: Number of degrees of freedom in T-Coupling group rest is 13.00 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 46: NVE simulation: will use the initial temperature of 966.268 K for 46: determining the Verlet buffer size 46: 46: Estimate for the relative computational load of the PME mesh part: 1.00 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_input.mdp]: 46: The optimal PME mesh load for parallel simulations is below 0.5 46: and for highly parallel simulations between 0.25 and 0.33, 46: for higher performance, increase the cut-off and the PME grid spacing. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Can not increase nstlist because an NVE ensemble is used 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: Using 0 OpenMP thread per tMPI thread for PME 46: 46: starting mdrun 'spc-and-methanol' 46: 0 steps, 0.0 ps. 46: 46: Core t (s) Wall t (s) (%) 46: Time: 0.846 0.260 325.6 46: (ns/day) (hour/ns) 46: Performance: 0.332 72.196 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PmeTest_ScalesTheBoxWithWalls_spc-and-methanol_PmeOnCpu.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 46: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 46: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 46: Note that mdrun will redetermine rlist based on the actual pair-list setup 46: Calculating fourier grid dimensions for X Y Z 46: Using a fourier grid of 28x28x128, spacing 0.107 0.107 0.118 46: This run will generate roughly 0 Mb of data 46: [ OK ] PmeTest.ScalesTheBoxWithWalls (2360 ms) 46: [----------] 3 tests from PmeTest (21112 ms total) 46: 46: [----------] 1 test from ReplicaExchangeTerminationTest 46: [ RUN ] ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 46: [ OK ] ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (0 ms) 46: [----------] 1 test from ReplicaExchangeTerminationTest (0 ms total) 46: 46: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 330891 of the 330891 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 330891 of the 330891 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = -4.79910463671094e+01 46: Maximum force = 1.86297359432255e+02 on atom 13 46: Norm of force = 8.77219865482271e+01 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (5731 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 330891 of the 330891 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 330891 of the 330891 1-4 parameter combinations 46: Excluding 2 bonded neighbours molecule type 'SOL' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 3.02331e+02 on atom 3 46: F-Norm = 1.18024e+02 46: 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = -5.58622538633292e+01 46: Maximum force = 4.27274822366523e+02 on atom 13 46: Norm of force = 1.84530029253829e+02 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (7807 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: Number of degrees of freedom in T-Coupling group System is 22.00 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = 3.19376899751523e+02 46: Maximum force = 9.99884921009767e+03 on atom 9 46: Norm of force = 4.61669565054298e+03 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 turning H bonds into constraints... 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (5920 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: 46: NOTE 3 [file glycine_vacuo.top, line 12]: 46: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 46: 46: Number of degrees of freedom in T-Coupling group System is 22.00 46: 46: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 4 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 2.41575e+04 on atom 10 46: F-Norm = 1.18451e+04 46: 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = 1.51743018140928e+02 46: Maximum force = 7.42089573409111e+03 on atom 9 46: Norm of force = 3.56929298615739e+03 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 turning H bonds into constraints... 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (8144 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 2145 of the 2145 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 2145 of the 2145 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 46: 46: NOTE 3 [file unknown]: 46: You are using constraints on all bonds, whereas the forcefield has been 46: parametrized only with constraints involving hydrogen atoms. We suggest 46: using constraints = h-bonds instead, this will also improve performance. 46: 46: Cleaning up constraints and constant bonded interactions with virtual sites 46: Removed 18 Angles with virtual sites, 21 left 46: Removed 10 Proper Dih.s with virtual sites, 44 left 46: Converted 15 Constraints with virtual sites to connections, 7 left 46: Number of degrees of freedom in T-Coupling group System is 23.00 46: 46: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 4 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = -1.56984193848274e+02 46: Maximum force = 4.56923624626366e+02 on atom 17 46: Norm of force = 1.83258377168339e+02 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 turning all bonds into constraints... 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9361 ms) 46: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 2145 of the 2145 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 0.5 46: Generated 2145 of the 2145 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Alanine_dipeptide' 46: 46: NOTE 3 [file unknown]: 46: You are using constraints on all bonds, whereas the forcefield has been 46: parametrized only with constraints involving hydrogen atoms. We suggest 46: using constraints = h-bonds instead, this will also improve performance. 46: 46: 46: NOTE 4 [file unknown]: 46: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 46: 46: Cleaning up constraints and constant bonded interactions with virtual sites 46: Removed 18 Angles with virtual sites, 21 left 46: Removed 10 Proper Dih.s with virtual sites, 44 left 46: Converted 15 Constraints with virtual sites to connections, 7 left 46: Number of degrees of freedom in T-Coupling group System is 23.00 46: 46: NOTE 5 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 5 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 1.06800e+03 on atom 28 46: F-Norm = 4.26922e+02 46: 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = -1.69410778678182e+02 46: Maximum force = 2.18225948474083e+02 on atom 17 46: Norm of force = 7.92068036537875e+01 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 turning all bonds into constraints... 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13343 ms) 46: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (50308 ms total) 46: 46: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 1 of the 1 non-bonded parameter combinations 46: Excluding 1 bonded neighbours molecule type 'Argon' 46: Number of degrees of freedom in T-Coupling group System is 33.00 46: 46: There were 2 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents converged to Fmax < 10 in 1 steps 46: Potential Energy = -9.74257075835447e-01 46: Maximum force = 4.01322929015133e+00 on atom 3 46: Norm of force = 1.63839399694378e+00 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (2236 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 1 of the 1 non-bonded parameter combinations 46: Excluding 1 bonded neighbours molecule type 'Argon' 46: Number of degrees of freedom in T-Coupling group System is 33.00 46: 46: There were 2 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 4.01323e+00 on atom 3 46: F-Norm = 1.63839e+00 46: 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps 46: Potential Energy = -9.90642313893957e-01 46: Maximum force = 2.57812909491105e+00 on atom 3 46: Norm of force = 1.05251679559258e+00 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3115 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: 46: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 46: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 46: 46: Generated 1 of the 1 non-bonded parameter combinations 46: Excluding 1 bonded neighbours molecule type 'Argon' 46: Number of degrees of freedom in T-Coupling group System is 33.00 46: 46: There were 2 notes 46: 46: There was 1 warning 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Steepest Descents: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Steepest Descents did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = 3.19395484891518e+02 46: Maximum force = 9.97041707197910e+03 on atom 9 46: Norm of force = 4.62274878665467e+03 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (5026 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 46: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 46: Using 2 MPI threads 46: 46: Non-default thread affinity set, disabling internal thread affinity 46: 46: Using 2 OpenMP threads per tMPI thread 46: 46: 46: Polak-Ribiere Conjugate Gradients: 46: Tolerance (Fmax) = 1.00000e+01 46: Number of steps = 4 46: F-max = 2.41672e+04 on atom 10 46: F-Norm = 1.19357e+04 46: 46: 46: Energy minimization reached the maximum number of steps before the forces 46: reached the requested precision Fmax < 10. 46: 46: writing lowest energy coordinates. 46: 46: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. 46: Potential Energy = 1.56258793899481e+02 46: Maximum force = 7.50181017480396e+03 on atom 9 46: Norm of force = 3.61390332564874e+03 46: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 46: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (7096 ms) 46: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 46: 46: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 46: that with the Verlet scheme, nstlist has no effect on the accuracy of 46: your simulation. 46: 46: 46: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting 46: nstcomm to nstcalcenergy 46: 46: 46: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 46: 46: Generated 20503 of the 20503 non-bonded parameter combinations 46: Generating 1-4 interactions: fudge = 1 46: Generated 17396 of the 20503 1-4 parameter combinations 46: Excluding 3 bonded neighbours molecule type 'Glycine' 46: Number of degrees of freedom in T-Coupling group System is 27.00 46: 46: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 46: You are using a plain Coulomb cut-off, which might produce artifacts. 46: You might want to consider using PME electrostatics. 46: 46: 46: 46: There were 3 notes 46: 46: There was 1 warning 46: This run will generate roughly 0 Mb of data 46: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (73 ms) 46: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (17549 ms total) 46: 46: [----------] Global test environment tear-down 46: [==========] 22 tests from 7 test cases ran. (100088 ms total) 46: [ PASSED ] 22 tests. 46: 46: YOU HAVE 4 DISABLED TESTS 46: 46/52 Test #46: MdrunMpiTests ....................... Passed 100.10 sec test 47 Start 47: MdrunMpiCoordinationTestsOneRank 47: Test command: /<>/build/basic-dp/bin/mdrun-mpi-coordination-test "-ntmpi" "1" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MdrunMpiCoordinationTestsOneRank.xml" 47: Test timeout computed to be: 480 47: [==========] Running 27 tests from 3 test cases. 47: [----------] Global test environment set-up. 47: [----------] 1 test from BasicPropagators/PeriodicActionsTest 47: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.006 0.006 99.4 47: (ns/day) (hour/ns) 47: Performance: 238.210 0.101 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 596.437 0.040 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.6 47: (ns/day) (hour/ns) 47: Performance: 694.543 0.035 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 645.765 0.037 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 755.438 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 96.7 47: (ns/day) (hour/ns) 47: Performance: 765.576 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms) 47: [----------] 1 test from BasicPropagators/PeriodicActionsTest (58 ms total) 47: 47: [----------] 18 tests from PropagatorsWithCoupling/PeriodicActionsTest 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 830.717 0.029 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 802.892 0.030 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 762.733 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 649.098 0.037 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 736.825 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 96.2 47: (ns/day) (hour/ns) 47: Performance: 736.033 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (31 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 793.073 0.030 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 608.574 0.039 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 698.876 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 733.928 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 727.171 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 95.5 47: (ns/day) (hour/ns) 47: Performance: 712.043 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 817.272 0.029 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 785.690 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 744.483 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 733.317 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 737.354 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 737.884 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (31 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 800.389 0.030 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 774.528 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 720.875 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 739.301 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 733.579 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 715.433 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 806.572 0.030 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 770.459 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 760.943 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 740.901 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.8 47: (ns/day) (hour/ns) 47: Performance: 503.522 0.048 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 697.215 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 726.143 0.033 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 797.488 0.030 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.8 47: (ns/day) (hour/ns) 47: Performance: 756.644 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 733.404 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 773.555 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 712.537 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 767.484 0.031 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 775.991 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 777.166 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 767.006 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 767.675 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 771.811 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (31 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 687.643 0.035 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 738.769 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.8 47: (ns/day) (hour/ns) 47: Performance: 705.115 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 726.742 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 741.436 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: 47: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Using Berendsen pressure coupling invalidates the true ensemble for the 47: thermostat 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: 47: There was 1 warning 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.9 47: (ns/day) (hour/ns) 47: Performance: 766.148 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 758.134 0.032 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.5 47: (ns/day) (hour/ns) 47: Performance: 790.529 0.030 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 733.491 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 756.830 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 748.917 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 47: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 775.503 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (31 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 737.001 0.033 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 697.531 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 746.558 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 723.244 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 727.858 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 754.420 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 744.123 0.032 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 727.944 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 768.250 0.031 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 751.842 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 719.948 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 717.851 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (31 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 759.068 0.032 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 721.719 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 96.6 47: (ns/day) (hour/ns) 47: Performance: 694.386 0.035 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 716.515 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 686.723 0.035 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 678.928 0.035 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.9 47: (ns/day) (hour/ns) 47: Performance: 716.348 0.034 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.9 47: (ns/day) (hour/ns) 47: Performance: 696.979 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 675.874 0.036 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 684.815 0.035 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.4 47: (ns/day) (hour/ns) 47: Performance: 733.142 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.4 47: (ns/day) (hour/ns) 47: Performance: 695.484 0.035 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.5 47: (ns/day) (hour/ns) 47: Performance: 764.247 0.031 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 724.861 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 717.683 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 725.459 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 97.6 47: (ns/day) (hour/ns) 47: Performance: 710.482 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 47: NVE simulation: will use the initial temperature of 68.810 K for 47: determining the Verlet buffer size 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 744.753 0.032 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 596.321 0.040 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 703.746 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 619.155 0.039 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 635.047 0.038 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 687.259 0.035 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.5 47: (ns/day) (hour/ns) 47: Performance: 689.027 0.035 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (33 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.6 47: (ns/day) (hour/ns) 47: Performance: 756.737 0.032 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 650.401 0.037 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.0 47: (ns/day) (hour/ns) 47: Performance: 717.015 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 699.273 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.1 47: (ns/day) (hour/ns) 47: Performance: 712.372 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 698.797 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 749.099 0.032 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.2 47: (ns/day) (hour/ns) 47: Performance: 721.381 0.033 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 665.219 0.036 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 636.096 0.038 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 698.559 0.034 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.3 47: (ns/day) (hour/ns) 47: Performance: 666.298 0.036 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (32 ms) 47: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 670.869 0.036 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 619.217 0.039 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 609.839 0.039 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 599.863 0.040 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 602.150 0.040 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 1 of the 1 non-bonded parameter combinations 47: Excluding 1 bonded neighbours molecule type 'Argon' 47: Number of degrees of freedom in T-Coupling group System is 33.00 47: 47: There were 2 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'Argon' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 47: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 583.058 0.041 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 47: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (34 ms) 47: [----------] 18 tests from PropagatorsWithCoupling/PeriodicActionsTest (574 ms total) 47: 47: [----------] 8 tests from PropagatorsWithConstraints/PeriodicActionsTest 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 562.149 0.043 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 553.562 0.043 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 621.090 0.039 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 552.867 0.043 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 551.926 0.043 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 557.520 0.043 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2140 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.8 47: (ns/day) (hour/ns) 47: Performance: 506.836 0.047 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 549.660 0.044 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 531.819 0.045 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.3 47: (ns/day) (hour/ns) 47: Performance: 550.102 0.044 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 572.280 0.042 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 554.709 0.043 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2111 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.8 47: (ns/day) (hour/ns) 47: Performance: 605.881 0.040 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 592.764 0.040 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 577.971 0.042 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.4 47: (ns/day) (hour/ns) 47: Performance: 591.796 0.041 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 580.695 0.041 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 500.983 0.048 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2111 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 98.7 47: (ns/day) (hour/ns) 47: Performance: 594.882 0.040 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 551.481 0.044 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.8 47: (ns/day) (hour/ns) 47: Performance: 575.756 0.042 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 535.937 0.045 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 532.923 0.045 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 544.751 0.044 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2110 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 556.312 0.043 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.6 47: (ns/day) (hour/ns) 47: Performance: 522.040 0.046 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.7 47: (ns/day) (hour/ns) 47: Performance: 461.641 0.052 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 523.771 0.046 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.6 47: (ns/day) (hour/ns) 47: Performance: 530.263 0.045 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.6 47: (ns/day) (hour/ns) 47: Performance: 514.755 0.047 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2113 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 516.525 0.046 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 529.852 0.045 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.4 47: (ns/day) (hour/ns) 47: Performance: 553.214 0.043 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.5 47: (ns/day) (hour/ns) 47: Performance: 526.591 0.046 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 531.773 0.045 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.6 47: (ns/day) (hour/ns) 47: Performance: 513.041 0.047 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2109 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 547.414 0.044 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.1 47: (ns/day) (hour/ns) 47: Performance: 566.127 0.042 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 564.519 0.043 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.6 47: (ns/day) (hour/ns) 47: Performance: 538.419 0.045 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 560.258 0.043 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: NVE simulation: will use the initial temperature of 398.997 K for 47: determining the Verlet buffer size 47: 47: 47: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 4 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Can not increase nstlist because an NVE ensemble is used 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 47: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 579.439 0.041 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2107 ms) 47: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 559.088 0.043 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.4 47: (ns/day) (hour/ns) 47: Performance: 541.591 0.044 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.4 47: (ns/day) (hour/ns) 47: Performance: 550.495 0.044 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 98.9 47: (ns/day) (hour/ns) 47: Performance: 548.632 0.044 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.003 0.003 99.5 47: (ns/day) (hour/ns) 47: Performance: 558.126 0.043 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: 47: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 47: that with the Verlet scheme, nstlist has no effect on the accuracy of 47: your simulation. 47: 47: 47: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: Setting nstcalcenergy (100) equal to nstenergy (4) 47: 47: Generated 330891 of the 330891 non-bonded parameter combinations 47: Generating 1-4 interactions: fudge = 0.5 47: Generated 330891 of the 330891 1-4 parameter combinations 47: Excluding 2 bonded neighbours molecule type 'SOL' 47: Number of degrees of freedom in T-Coupling group System is 27.00 47: 47: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 47: You are using a plain Coulomb cut-off, which might produce artifacts. 47: You might want to consider using PME electrostatics. 47: 47: 47: 47: There were 3 notes 47: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 47: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 47: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 47: 47: Using 1 MPI thread 47: 47: Non-default thread affinity set, disabling internal thread affinity 47: 47: Using 1 OpenMP thread 47: 47: starting mdrun 'spc2' 47: 16 steps, 0.0 ps. 47: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 47: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 47: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 47: Note that mdrun will redetermine rlist based on the actual pair-list setup 47: This run will generate roughly 0 Mb of data 47: 47: Writing final coordinates. 47: 47: Core t (s) Wall t (s) (%) 47: Time: 0.002 0.002 99.0 47: (ns/day) (hour/ns) 47: Performance: 587.563 0.041 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 47: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 47: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2110 ms) 47: [----------] 8 tests from PropagatorsWithConstraints/PeriodicActionsTest (16911 ms total) 47: 47: [----------] Global test environment tear-down 47: [==========] 27 tests from 3 test cases ran. (17543 ms total) 47: [ PASSED ] 27 tests. 47/52 Test #47: MdrunMpiCoordinationTestsOneRank .... Passed 17.55 sec test 48 Start 48: MdrunMpiCoordinationTestsTwoRanks 48: Test command: /<>/build/basic-dp/bin/mdrun-mpi-coordination-test "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/MdrunMpiCoordinationTestsTwoRanks.xml" 48: Test timeout computed to be: 480 48: [==========] Running 27 tests from 3 test cases. 48: [----------] Global test environment set-up. 48: [----------] 1 test from BasicPropagators/PeriodicActionsTest 48: [ RUN ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 0.8%. 48: The balanceable part of the MD step is 47%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.4%. 48: 48: 48: NOTE: 47 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.012 0.006 198.1 48: (ns/day) (hour/ns) 48: Performance: 251.186 0.096 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.0%. 48: The balanceable part of the MD step is 48%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.5%. 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 192.2 48: (ns/day) (hour/ns) 48: Performance: 555.584 0.043 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.7%. 48: The balanceable part of the MD step is 37%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.0%. 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 586.975 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.2%. 48: The balanceable part of the MD step is 47%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.5%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.2 48: (ns/day) (hour/ns) 48: Performance: 595.600 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.1%. 48: The balanceable part of the MD step is 37%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.1%. 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.6 48: (ns/day) (hour/ns) 48: Performance: 592.992 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.1%. 48: The balanceable part of the MD step is 43%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.5%. 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.2 48: (ns/day) (hour/ns) 48: Performance: 616.923 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (65 ms) 48: [----------] 1 test from BasicPropagators/PeriodicActionsTest (65 ms total) 48: 48: [----------] 18 tests from PropagatorsWithCoupling/PeriodicActionsTest 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 0.9%. 48: The balanceable part of the MD step is 47%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.4%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 536.193 0.045 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.0%. 48: The balanceable part of the MD step is 47%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.5%. 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.6 48: (ns/day) (hour/ns) 48: Performance: 613.880 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.4%. 48: The balanceable part of the MD step is 41%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.0%. 48: 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 538.914 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 4.4%. 48: The balanceable part of the MD step is 45%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.0%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 615.229 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 4.4%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.0%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 506.128 0.047 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.6%. 48: The balanceable part of the MD step is 45%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.2%. 48: 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.5 48: (ns/day) (hour/ns) 48: Performance: 631.241 0.038 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (40 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.5%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.6%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.4 48: (ns/day) (hour/ns) 48: Performance: 602.916 0.040 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.5%. 48: The balanceable part of the MD step is 43%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.1%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 618.068 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.5%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.1%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 607.164 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.8%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.7%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.1 48: (ns/day) (hour/ns) 48: Performance: 585.942 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 4.0%. 48: The balanceable part of the MD step is 43%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.7%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.2 48: (ns/day) (hour/ns) 48: Performance: 592.906 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.5%. 48: The balanceable part of the MD step is 46%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.2%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.3 48: (ns/day) (hour/ns) 48: Performance: 568.635 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (40 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.9%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.7%. 48: 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 535.308 0.045 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.1%. 48: The balanceable part of the MD step is 50%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.5%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.4 48: (ns/day) (hour/ns) 48: Performance: 593.735 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 4.6%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.0%. 48: 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.3 48: (ns/day) (hour/ns) 48: Performance: 510.956 0.047 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 4.2%. 48: The balanceable part of the MD step is 43%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.8%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 194.8 48: (ns/day) (hour/ns) 48: Performance: 583.086 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.5%. 48: The balanceable part of the MD step is 45%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.6%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.0 48: (ns/day) (hour/ns) 48: Performance: 569.845 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 4.7%. 48: The balanceable part of the MD step is 45%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.1%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 608.213 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.7 48: (ns/day) (hour/ns) 48: Performance: 591.909 0.041 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 45 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.4 48: (ns/day) (hour/ns) 48: Performance: 572.253 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.2 48: (ns/day) (hour/ns) 48: Performance: 583.500 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 45 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 567.195 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.4 48: (ns/day) (hour/ns) 48: Performance: 600.448 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.0 48: (ns/day) (hour/ns) 48: Performance: 595.169 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.1 48: (ns/day) (hour/ns) 48: Performance: 569.476 0.042 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.0 48: (ns/day) (hour/ns) 48: Performance: 582.342 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.1 48: (ns/day) (hour/ns) 48: Performance: 574.200 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.2 48: (ns/day) (hour/ns) 48: Performance: 553.836 0.043 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.4 48: (ns/day) (hour/ns) 48: Performance: 545.016 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.2 48: (ns/day) (hour/ns) 48: Performance: 553.687 0.043 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (42 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.6 48: (ns/day) (hour/ns) 48: Performance: 614.983 0.039 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.4 48: (ns/day) (hour/ns) 48: Performance: 593.735 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.4 48: (ns/day) (hour/ns) 48: Performance: 591.767 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.2 48: (ns/day) (hour/ns) 48: Performance: 596.062 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 516.006 0.047 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.8 48: (ns/day) (hour/ns) 48: Performance: 602.179 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.6 48: (ns/day) (hour/ns) 48: Performance: 590.463 0.041 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.6 48: (ns/day) (hour/ns) 48: Performance: 597.942 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.9 48: (ns/day) (hour/ns) 48: Performance: 643.707 0.037 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.2 48: (ns/day) (hour/ns) 48: Performance: 641.328 0.037 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 194.8 48: (ns/day) (hour/ns) 48: Performance: 640.428 0.037 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 195.2 48: (ns/day) (hour/ns) 48: Performance: 644.886 0.037 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (39 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.0 48: (ns/day) (hour/ns) 48: Performance: 565.140 0.042 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.7 48: (ns/day) (hour/ns) 48: Performance: 625.600 0.038 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.4 48: (ns/day) (hour/ns) 48: Performance: 565.737 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 579.657 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.8 48: (ns/day) (hour/ns) 48: Performance: 618.068 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: 48: WARNING 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Using Berendsen pressure coupling invalidates the true ensemble for the 48: thermostat 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: 48: There was 1 warning 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.6 48: (ns/day) (hour/ns) 48: Performance: 593.821 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 580.832 0.041 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 591.654 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.8 48: (ns/day) (hour/ns) 48: Performance: 612.903 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.3 48: (ns/day) (hour/ns) 48: Performance: 566.700 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 550.766 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 48: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.7 48: (ns/day) (hour/ns) 48: Performance: 623.163 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (40 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.4 48: (ns/day) (hour/ns) 48: Performance: 606.537 0.040 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 511.019 0.047 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 570.425 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 194.6 48: (ns/day) (hour/ns) 48: Performance: 577.267 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 196.0 48: (ns/day) (hour/ns) 48: Performance: 590.973 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 194.8 48: (ns/day) (hour/ns) 48: Performance: 652.260 0.037 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.2 48: (ns/day) (hour/ns) 48: Performance: 496.042 0.048 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 513.940 0.047 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 570.452 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.3 48: (ns/day) (hour/ns) 48: Performance: 619.872 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.1 48: (ns/day) (hour/ns) 48: Performance: 582.672 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 579.275 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.0 48: (ns/day) (hour/ns) 48: Performance: 627.128 0.038 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.0 48: (ns/day) (hour/ns) 48: Performance: 582.094 0.041 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 190.4 48: (ns/day) (hour/ns) 48: Performance: 617.882 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.0 48: (ns/day) (hour/ns) 48: Performance: 608.063 0.039 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.2 48: (ns/day) (hour/ns) 48: Performance: 569.766 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.004 0.002 192.9 48: (ns/day) (hour/ns) 48: Performance: 631.597 0.038 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (39 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.4%. 48: The balanceable part of the MD step is 53%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 3.3%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.3 48: (ns/day) (hour/ns) 48: Performance: 537.714 0.045 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 6.3%. 48: The balanceable part of the MD step is 52%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 3.3%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 192.8 48: (ns/day) (hour/ns) 48: Performance: 568.609 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.8%. 48: The balanceable part of the MD step is 50%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.9%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.3 48: (ns/day) (hour/ns) 48: Performance: 540.782 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.6%. 48: The balanceable part of the MD step is 53%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 3.0%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.5 48: (ns/day) (hour/ns) 48: Performance: 526.164 0.046 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.2%. 48: The balanceable part of the MD step is 54%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.8%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.5 48: (ns/day) (hour/ns) 48: Performance: 534.055 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.3%. 48: The balanceable part of the MD step is 52%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.8%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.2 48: (ns/day) (hour/ns) 48: Performance: 558.227 0.043 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 4.8%. 48: The balanceable part of the MD step is 50%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.4%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 530.537 0.045 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.9%. 48: The balanceable part of the MD step is 51%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.0%. 48: 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.4 48: (ns/day) (hour/ns) 48: Performance: 535.099 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 4.5%. 48: The balanceable part of the MD step is 49%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.2%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 546.176 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 9.5%. 48: The balanceable part of the MD step is 48%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 4.6%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.3 48: (ns/day) (hour/ns) 48: Performance: 536.848 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 5.0%. 48: The balanceable part of the MD step is 50%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.5%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 547.365 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 48: NVE simulation: will use the initial temperature of 68.810 K for 48: determining the Verlet buffer size 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was turned on during the run due to measured imbalance. 48: Average load imbalance: 9.2%. 48: The balanceable part of the MD step is 47%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 4.3%. 48: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.6 48: (ns/day) (hour/ns) 48: Performance: 535.890 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (42 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.4 48: (ns/day) (hour/ns) 48: Performance: 527.945 0.045 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.5 48: (ns/day) (hour/ns) 48: Performance: 532.141 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.6 48: (ns/day) (hour/ns) 48: Performance: 529.465 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.4 48: (ns/day) (hour/ns) 48: Performance: 540.095 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.3 48: (ns/day) (hour/ns) 48: Performance: 542.330 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 192.7 48: (ns/day) (hour/ns) 48: Performance: 573.452 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (42 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.1 48: (ns/day) (hour/ns) 48: Performance: 590.463 0.041 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 195.0 48: (ns/day) (hour/ns) 48: Performance: 594.681 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.3 48: (ns/day) (hour/ns) 48: Performance: 523.726 0.046 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 193.9 48: (ns/day) (hour/ns) 48: Performance: 544.222 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 541.948 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 44 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.002 194.7 48: (ns/day) (hour/ns) 48: Performance: 596.928 0.040 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (41 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 526.772 0.046 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 554.409 0.043 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 542.210 0.044 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 42 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 565.607 0.042 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 43 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 495.085 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 192.8 48: (ns/day) (hour/ns) 48: Performance: 554.833 0.043 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (43 ms) 48: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 475.685 0.050 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 502.782 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 483.639 0.050 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 528.965 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.6 48: (ns/day) (hour/ns) 48: Performance: 510.807 0.047 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 1 of the 1 non-bonded parameter combinations 48: Excluding 1 bonded neighbours molecule type 'Argon' 48: Number of degrees of freedom in T-Coupling group System is 33.00 48: 48: There were 2 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 100, rlist from 0.701 to 0.734 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'Argon' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 48: Calculated rlist for 1x1 atom pair-list as 0.701 nm, buffer size 0.001 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.701 nm, buffer size 0.001 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.5 48: (ns/day) (hour/ns) 48: Performance: 534.774 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 48: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (44 ms) 48: [----------] 18 tests from PropagatorsWithCoupling/PeriodicActionsTest (740 ms total) 48: 48: [----------] 8 tests from PropagatorsWithConstraints/PeriodicActionsTest 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB got disabled because it was unsuitable to use. 48: Average load imbalance: 12.4%. 48: The balanceable part of the MD step is 37%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 4.5%. 48: 48: 48: NOTE: 47 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.004 197.3 48: (ns/day) (hour/ns) 48: Performance: 397.599 0.060 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB got disabled because it was unsuitable to use. 48: Average load imbalance: 25.0%. 48: The balanceable part of the MD step is 35%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 8.7%. 48: 48: NOTE: 8.7 % of the available CPU time was lost due to load imbalance 48: in the domain decomposition. 48: You might want to use dynamic load balancing (option -dlb.) 48: You can also consider manually changing the decomposition (option -dd); 48: e.g. by using fewer domains along the box dimension in which there is 48: considerable inhomogeneity in the simulated system. 48: 48: NOTE: 11 % of the run time was spent in domain decomposition, 48: 2 % of the run time was spent in pair search, 48: you might want to increase nstlist (this has no effect on accuracy) 48: 48: NOTE: 35 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.008 0.004 193.4 48: (ns/day) (hour/ns) 48: Performance: 361.633 0.066 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 4.7%. 48: The balanceable part of the MD step is 39%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.8%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 486.907 0.049 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.1%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.5%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 489.188 0.049 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB got disabled because it was unsuitable to use. 48: Average load imbalance: 5.3%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.2%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 469.325 0.051 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB got disabled because it was unsuitable to use. 48: Average load imbalance: 5.7%. 48: The balanceable part of the MD step is 39%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.2%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 437.356 0.055 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2253 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB got disabled because it was unsuitable to use. 48: Average load imbalance: 6.5%. 48: The balanceable part of the MD step is 40%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.6%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 445.758 0.054 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB got disabled because it was unsuitable to use. 48: Average load imbalance: 6.3%. 48: The balanceable part of the MD step is 34%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 2.1%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 422.856 0.057 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.9%. 48: The balanceable part of the MD step is 33%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.3%. 48: 48: 48: NOTE: 47 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 196.9 48: (ns/day) (hour/ns) 48: Performance: 437.077 0.055 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.6%. 48: The balanceable part of the MD step is 42%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.7%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.0 48: (ns/day) (hour/ns) 48: Performance: 498.551 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.6%. 48: The balanceable part of the MD step is 46%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.7%. 48: 48: 48: NOTE: 41 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 491.883 0.049 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.2%. 48: The balanceable part of the MD step is 44%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.4%. 48: 48: 48: NOTE: 40 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.7 48: (ns/day) (hour/ns) 48: Performance: 513.575 0.047 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2155 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.6 48: (ns/day) (hour/ns) 48: Performance: 481.522 0.050 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 494.212 0.049 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.3 48: (ns/day) (hour/ns) 48: Performance: 503.481 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.9 48: (ns/day) (hour/ns) 48: Performance: 503.749 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 458.378 0.052 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 523.548 0.046 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (2143 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.2 48: (ns/day) (hour/ns) 48: Performance: 487.601 0.049 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.005 0.003 195.8 48: (ns/day) (hour/ns) 48: Performance: 534.101 0.045 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 505.277 0.047 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.1 48: (ns/day) (hour/ns) 48: Performance: 503.584 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.9 48: (ns/day) (hour/ns) 48: Performance: 513.340 0.047 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.013 0.007 198.3 48: (ns/day) (hour/ns) 48: Performance: 222.766 0.108 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2142 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 487.350 0.049 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 499.015 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 502.782 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.9 48: (ns/day) (hour/ns) 48: Performance: 492.966 0.049 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 499.278 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 504.181 0.048 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (2120 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.4 48: (ns/day) (hour/ns) 48: Performance: 475.336 0.050 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 484.514 0.050 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.8 48: (ns/day) (hour/ns) 48: Performance: 474.933 0.051 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.9 48: (ns/day) (hour/ns) 48: Performance: 463.394 0.052 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.7 48: (ns/day) (hour/ns) 48: Performance: 456.070 0.053 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 196.5 48: (ns/day) (hour/ns) 48: Performance: 487.775 0.049 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (2129 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB got disabled because it was unsuitable to use. 48: Average load imbalance: 5.8%. 48: The balanceable part of the MD step is 52%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 3.0%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.0 48: (ns/day) (hour/ns) 48: Performance: 443.224 0.054 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.5%. 48: The balanceable part of the MD step is 54%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.9%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.7 48: (ns/day) (hour/ns) 48: Performance: 473.655 0.051 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.5%. 48: The balanceable part of the MD step is 53%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.8%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.7 48: (ns/day) (hour/ns) 48: Performance: 472.728 0.051 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 2.6%. 48: The balanceable part of the MD step is 54%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.4%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.6 48: (ns/day) (hour/ns) 48: Performance: 491.550 0.049 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 3.5%. 48: The balanceable part of the MD step is 55%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 1.9%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.8 48: (ns/day) (hour/ns) 48: Performance: 468.575 0.051 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: NVE simulation: will use the initial temperature of 398.997 K for 48: determining the Verlet buffer size 48: 48: 48: NOTE 4 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 4 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Can not increase nstlist because an NVE ensemble is used 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 48: Calculated rlist for 1x1 atom pair-list as 0.774 nm, buffer size 0.074 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.769 nm, buffer size 0.069 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: 48: Dynamic load balancing report: 48: DLB was off during the run due to low measured imbalance. 48: Average load imbalance: 1.0%. 48: The balanceable part of the MD step is 56%, load imbalance is computed from this. 48: Part of the total run time spent waiting due to load imbalance: 0.5%. 48: 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.0 48: (ns/day) (hour/ns) 48: Performance: 472.058 0.051 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2114 ms) 48: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 194.9 48: (ns/day) (hour/ns) 48: Performance: 435.932 0.055 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 5 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.9 48: (ns/day) (hour/ns) 48: Performance: 443.719 0.054 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 195.1 48: (ns/day) (hour/ns) 48: Performance: 427.329 0.056 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: NOTE: 5 % of the run time was spent communicating energies, 48: you might want to increase some nst* mdp options 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 195.0 48: (ns/day) (hour/ns) 48: Performance: 440.688 0.054 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.007 0.003 195.1 48: (ns/day) (hour/ns) 48: Performance: 420.332 0.057 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: 48: NOTE 1 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 48: that with the Verlet scheme, nstlist has no effect on the accuracy of 48: your simulation. 48: 48: 48: NOTE 2 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: Setting nstcalcenergy (100) equal to nstenergy (4) 48: 48: Generated 330891 of the 330891 non-bonded parameter combinations 48: Generating 1-4 interactions: fudge = 0.5 48: Generated 330891 of the 330891 1-4 parameter combinations 48: Excluding 2 bonded neighbours molecule type 'SOL' 48: Number of degrees of freedom in T-Coupling group System is 27.00 48: 48: NOTE 3 [file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 48: You are using a plain Coulomb cut-off, which might produce artifacts. 48: You might want to consider using PME electrostatics. 48: 48: 48: 48: There were 3 notes 48: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 48: Reading file /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 48: Changing nstlist from 8 to 25, rlist from 0.76 to 0.916 48: 48: Using 2 MPI threads 48: Using 1 OpenMP thread per tMPI thread 48: 48: 48: NOTE: The number of threads is not equal to the number of (logical) cores 48: and the -pin option is set to auto: will not pin threads to cores. 48: This can lead to significant performance degradation. 48: Consider using -pin on (and -pinoffset in case you run multiple jobs). 48: starting mdrun 'spc2' 48: 16 steps, 0.0 ps. 48: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 48: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 48: Set rlist, assuming 4x4 atom pair-list, to 0.759 nm, buffer size 0.059 nm 48: Note that mdrun will redetermine rlist based on the actual pair-list setup 48: This run will generate roughly 0 Mb of data 48: 48: Writing final coordinates. 48: 48: Core t (s) Wall t (s) (%) 48: Time: 0.006 0.003 194.8 48: (ns/day) (hour/ns) 48: Performance: 451.491 0.053 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 48: Opened /<>/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 48: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (2118 ms) 48: [----------] 8 tests from PropagatorsWithConstraints/PeriodicActionsTest (17174 ms total) 48: 48: [----------] Global test environment tear-down 48: [==========] 27 tests from 3 test cases ran. (17979 ms total) 48: [ PASSED ] 27 tests. 48/52 Test #48: MdrunMpiCoordinationTestsTwoRanks ... Passed 17.99 sec test 49 Start 49: GmxapiExternalInterfaceTests 49: Test command: /<>/build/basic-dp/bin/gmxapi-test "-ntomp" "2" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/GmxapiExternalInterfaceTests.xml" 49: Test timeout computed to be: 600 49: [==========] Running 9 tests from 2 test cases. 49: [----------] Global test environment set-up. 49: [----------] 8 tests from GmxApiTest 49: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD 49: Setting the LD random seed to -2005189219 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 2 steps, 0.0 ps. 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.016 0.004 395.4 49: (ns/day) (hour/ns) 49: Performance: 122.766 0.195 49: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (450 ms) 49: [ RUN ] GmxApiTest.SystemConstruction 49: Setting the LD random seed to 1842483202 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: [ OK ] GmxApiTest.SystemConstruction (356 ms) 49: [ RUN ] GmxApiTest.SaneVersionComparisons 49: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 49: [ RUN ] GmxApiTest.VersionNamed0_1_Features 49: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) 49: [ RUN ] GmxApiTest.RunnerBasicMD 49: Setting the LD random seed to 136179134 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 2 steps, 0.0 ps. 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.013 0.003 394.8 49: (ns/day) (hour/ns) 49: Performance: 154.371 0.155 49: [ OK ] GmxApiTest.RunnerBasicMD (359 ms) 49: [ RUN ] GmxApiTest.RunnerReinitialize 49: Setting the LD random seed to 208716402 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 20 steps, 0.0 ps. 49: 49: 49: Received the remote INT/TERM signal, stopping within 50 steps 49: 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.020 0.005 396.5 49: (ns/day) (hour/ns) 49: Performance: 719.716 0.033 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 20 steps, 0.0 ps. 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.014 0.004 395.6 49: (ns/day) (hour/ns) 49: Performance: 992.492 0.024 49: [ OK ] GmxApiTest.RunnerReinitialize (365 ms) 49: [ RUN ] GmxApiTest.RunnerContinuedMD 49: Setting the LD random seed to -1831587006 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 10 steps, 0.0 ps. 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.014 0.004 395.4 49: (ns/day) (hour/ns) 49: Performance: 508.137 0.047 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Overriding nsteps with value passed on the command line: 20 steps, 0.0391 ps 49: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 49: 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 20 steps, 0.0 ps. 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.015 0.004 395.6 49: (ns/day) (hour/ns) 49: Performance: 951.999 0.025 49: [ OK ] GmxApiTest.RunnerContinuedMD (361 ms) 49: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient 49: Setting the LD random seed to -1287692025 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: Generating 1-4 interactions: fudge = 0.5 49: Generated 331705 of the 331705 1-4 parameter combinations 49: Excluding 2 bonded neighbours molecule type 'SOL' 49: Excluding 3 bonded neighbours molecule type 'methane' 49: 49: NOTE 1 [file spc_and_methane.top, line 33]: 49: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 49: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 49: the time step of 2.0e-03 ps. 49: Maybe you forgot to change the constraints mdp option. 49: 49: Number of degrees of freedom in T-Coupling group System is 18.00 49: 49: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 49: You are using a plain Coulomb cut-off, which might produce artifacts. 49: You might want to consider using PME electrostatics. 49: 49: 49: 49: There were 2 notes 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Changing nstlist from 10 to 1, rlist from 1.041 to 1 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 3 steps, 0.0 ps. 49: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 49: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 49: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: This run will generate roughly 0 Mb of data 49: 49: Writing final coordinates. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.016 0.004 395.9 49: (ns/day) (hour/ns) 49: Performance: 164.583 0.146 49: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 49: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 49: 49: NOTE: Parallelization is limited by the small number of atoms, 49: only starting 1 thread-MPI ranks. 49: You can use the -nt and/or -ntmpi option to optimize the number of threads. 49: 49: Overriding nsteps with value passed on the command line: 6 steps, 0.0117 ps 49: Changing nstlist from 10 to 1, rlist from 1.041 to 1 49: 49: 49: Using 1 MPI thread 49: 49: Non-default thread affinity set, disabling internal thread affinity 49: 49: Using 4 OpenMP threads 49: 49: starting mdrun 'Water and methane' 49: 6 steps, 0.0 ps. 49: 49: Core t (s) Wall t (s) (%) 49: Time: 0.010 0.003 393.8 49: (ns/day) (hour/ns) 49: Performance: 129.466 0.185 49: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (361 ms) 49: [----------] 8 tests from GmxApiTest (2253 ms total) 49: 49: [----------] 1 test from GmxApiBasicTest 49: [ RUN ] GmxApiBasicTest.Status 49: [ OK ] GmxApiBasicTest.Status (0 ms) 49: [----------] 1 test from GmxApiBasicTest (0 ms total) 49: 49: [----------] Global test environment tear-down 49: [==========] 9 tests from 2 test cases ran. (2253 ms total) 49: [ PASSED ] 9 tests. 49/52 Test #49: GmxapiExternalInterfaceTests ........ Passed 2.27 sec test 50 Start 50: GmxapiMpiTests 50: Test command: /<>/build/basic-dp/bin/gmxapi-mpi-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/GmxapiMpiTests.xml" 50: Test timeout computed to be: 600 50: [==========] Running 9 tests from 2 test cases. 50: [----------] Global test environment set-up. 50: [----------] 8 tests from GmxApiTest 50: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD 50: Setting the LD random seed to -795581134 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 2 steps, 0.0 ps. 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.017 0.004 395.4 50: (ns/day) (hour/ns) 50: Performance: 118.770 0.202 50: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (414 ms) 50: [ RUN ] GmxApiTest.SystemConstruction 50: Setting the LD random seed to 1975185290 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: [ OK ] GmxApiTest.SystemConstruction (349 ms) 50: [ RUN ] GmxApiTest.SaneVersionComparisons 50: [ OK ] GmxApiTest.SaneVersionComparisons (1 ms) 50: [ RUN ] GmxApiTest.VersionNamed0_1_Features 50: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) 50: [ RUN ] GmxApiTest.RunnerBasicMD 50: Setting the LD random seed to -1305029025 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 2 steps, 0.0 ps. 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.015 0.004 395.7 50: (ns/day) (hour/ns) 50: Performance: 130.693 0.184 50: [ OK ] GmxApiTest.RunnerBasicMD (357 ms) 50: [ RUN ] GmxApiTest.RunnerReinitialize 50: Setting the LD random seed to 53071172 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 20 steps, 0.0 ps. 50: 50: 50: Received the remote INT/TERM signal, stopping within 50 steps 50: 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.018 0.004 396.2 50: (ns/day) (hour/ns) 50: Performance: 801.011 0.030 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 20 steps, 0.0 ps. 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.015 0.004 395.8 50: (ns/day) (hour/ns) 50: Performance: 937.350 0.026 50: [ OK ] GmxApiTest.RunnerReinitialize (363 ms) 50: [ RUN ] GmxApiTest.RunnerContinuedMD 50: Setting the LD random seed to 973038002 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 10 steps, 0.0 ps. 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.015 0.004 395.9 50: (ns/day) (hour/ns) 50: Performance: 479.857 0.050 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_RunnerContinuedMD.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Overriding nsteps with value passed on the command line: 20 steps, 0.0391 ps 50: Changing nstlist from 10 to 50, rlist from 1.041 to 1.309 50: 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 20 steps, 0.0 ps. 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.015 0.004 395.8 50: (ns/day) (hour/ns) 50: Performance: 964.540 0.025 50: [ OK ] GmxApiTest.RunnerContinuedMD (362 ms) 50: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient 50: Setting the LD random seed to 849031925 50: Generated 331705 of the 331705 non-bonded parameter combinations 50: Generating 1-4 interactions: fudge = 0.5 50: Generated 331705 of the 331705 1-4 parameter combinations 50: Excluding 2 bonded neighbours molecule type 'SOL' 50: Excluding 3 bonded neighbours molecule type 'methane' 50: 50: NOTE 1 [file spc_and_methane.top, line 33]: 50: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 50: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 50: the time step of 2.0e-03 ps. 50: Maybe you forgot to change the constraints mdp option. 50: 50: Number of degrees of freedom in T-Coupling group System is 18.00 50: 50: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 50: You are using a plain Coulomb cut-off, which might produce artifacts. 50: You might want to consider using PME electrostatics. 50: 50: 50: 50: There were 2 notes 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Changing nstlist from 10 to 1, rlist from 1.041 to 1 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 3 steps, 0.0 ps. 50: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 50: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 50: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 50: Note that mdrun will redetermine rlist based on the actual pair-list setup 50: This run will generate roughly 0 Mb of data 50: 50: Writing final coordinates. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.014 0.004 395.4 50: (ns/day) (hour/ns) 50: Performance: 184.512 0.130 50: Compiled SIMD: SSE2, but for this host/run AVX2_256 might be better (see log). 50: Reading file /<>/build/basic-dp/src/api/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2020-Ubuntu-2020-2 (double precision) 50: 50: NOTE: Parallelization is limited by the small number of atoms, 50: only starting 1 thread-MPI ranks. 50: You can use the -nt and/or -ntmpi option to optimize the number of threads. 50: 50: Overriding nsteps with value passed on the command line: 6 steps, 0.0117 ps 50: Changing nstlist from 10 to 1, rlist from 1.041 to 1 50: 50: 50: Using 1 MPI thread 50: 50: Non-default thread affinity set, disabling internal thread affinity 50: 50: Using 4 OpenMP threads 50: 50: starting mdrun 'Water and methane' 50: 6 steps, 0.0 ps. 50: 50: Core t (s) Wall t (s) (%) 50: Time: 0.009 0.002 393.1 50: (ns/day) (hour/ns) 50: Performance: 144.226 0.166 50: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (365 ms) 50: [----------] 8 tests from GmxApiTest (2212 ms total) 50: 50: [----------] 1 test from GmxApiBasicTest 50: [ RUN ] GmxApiBasicTest.Status 50: [ OK ] GmxApiBasicTest.Status (0 ms) 50: [----------] 1 test from GmxApiBasicTest (0 ms total) 50: 50: [----------] Global test environment tear-down 50: [==========] 9 tests from 2 test cases ran. (2212 ms total) 50: [ PASSED ] 9 tests. 50/52 Test #50: GmxapiMpiTests ...................... Passed 2.22 sec test 51 Start 51: GmxapiInternalInterfaceTests 51: Test command: /<>/build/basic-dp/bin/workflow-details-test "-ntomp" "2" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/GmxapiInternalInterfaceTests.xml" 51: Test timeout computed to be: 600 51: [==========] Running 2 tests from 1 test case. 51: [----------] Global test environment set-up. 51: [----------] 2 tests from GmxApiTest 51: [ RUN ] GmxApiTest.BuildApiWorkflowImpl 51: Setting the LD random seed to 987372159 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: Generating 1-4 interactions: fudge = 0.5 51: Generated 331705 of the 331705 1-4 parameter combinations 51: Excluding 2 bonded neighbours molecule type 'SOL' 51: Excluding 3 bonded neighbours molecule type 'methane' 51: 51: NOTE 1 [file spc_and_methane.top, line 33]: 51: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 51: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 51: the time step of 2.0e-03 ps. 51: Maybe you forgot to change the constraints mdp option. 51: 51: Number of degrees of freedom in T-Coupling group System is 18.00 51: 51: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 51: You are using a plain Coulomb cut-off, which might produce artifacts. 51: You might want to consider using PME electrostatics. 51: 51: 51: 51: There were 2 notes 51: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 51: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 51: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 51: Note that mdrun will redetermine rlist based on the actual pair-list setup 51: This run will generate roughly 0 Mb of data 51: [ OK ] GmxApiTest.BuildApiWorkflowImpl (372 ms) 51: [ RUN ] GmxApiTest.CreateApiWorkflow 51: Setting the LD random seed to 1057918536 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: Generating 1-4 interactions: fudge = 0.5 51: Generated 331705 of the 331705 1-4 parameter combinations 51: Excluding 2 bonded neighbours molecule type 'SOL' 51: Excluding 3 bonded neighbours molecule type 'methane' 51: 51: NOTE 1 [file spc_and_methane.top, line 33]: 51: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 51: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 51: the time step of 2.0e-03 ps. 51: Maybe you forgot to change the constraints mdp option. 51: 51: Number of degrees of freedom in T-Coupling group System is 18.00 51: 51: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 51: You are using a plain Coulomb cut-off, which might produce artifacts. 51: You might want to consider using PME electrostatics. 51: 51: 51: 51: There were 2 notes 51: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 51: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 51: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 51: Note that mdrun will redetermine rlist based on the actual pair-list setup 51: This run will generate roughly 0 Mb of data 51: [ OK ] GmxApiTest.CreateApiWorkflow (356 ms) 51: [----------] 2 tests from GmxApiTest (728 ms total) 51: 51: [----------] Global test environment tear-down 51: [==========] 2 tests from 1 test case ran. (728 ms total) 51: [ PASSED ] 2 tests. 51/52 Test #51: GmxapiInternalInterfaceTests ........ Passed 0.74 sec test 52 Start 52: GmxapiInternalsMpiTests 52: Test command: /<>/build/basic-dp/bin/workflow-details-mpi-test "-ntomp" "2" "-ntmpi" "2" "--gtest_output=xml:/<>/build/basic-dp/Testing/Temporary/GmxapiInternalsMpiTests.xml" 52: Test timeout computed to be: 600 52: [==========] Running 2 tests from 1 test case. 52: [----------] Global test environment set-up. 52: [----------] 2 tests from GmxApiTest 52: [ RUN ] GmxApiTest.BuildApiWorkflowImpl 52: Setting the LD random seed to 735886793 52: Generated 331705 of the 331705 non-bonded parameter combinations 52: Generating 1-4 interactions: fudge = 0.5 52: Generated 331705 of the 331705 1-4 parameter combinations 52: Excluding 2 bonded neighbours molecule type 'SOL' 52: Excluding 3 bonded neighbours molecule type 'methane' 52: 52: NOTE 1 [file spc_and_methane.top, line 33]: 52: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 52: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 52: the time step of 2.0e-03 ps. 52: Maybe you forgot to change the constraints mdp option. 52: 52: Number of degrees of freedom in T-Coupling group System is 18.00 52: 52: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: 52: You are using a plain Coulomb cut-off, which might produce artifacts. 52: You might want to consider using PME electrostatics. 52: 52: 52: 52: There were 2 notes 52: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 52: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 52: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 52: Note that mdrun will redetermine rlist based on the actual pair-list setup 52: This run will generate roughly 0 Mb of data 52: [ OK ] GmxApiTest.BuildApiWorkflowImpl (375 ms) 52: [ RUN ] GmxApiTest.CreateApiWorkflow 52: Setting the LD random seed to -1554876634 52: Generated 331705 of the 331705 non-bonded parameter combinations 52: Generating 1-4 interactions: fudge = 0.5 52: Generated 331705 of the 331705 1-4 parameter combinations 52: Excluding 2 bonded neighbours molecule type 'SOL' 52: Excluding 3 bonded neighbours molecule type 'methane' 52: 52: NOTE 1 [file spc_and_methane.top, line 33]: 52: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 52: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 52: the time step of 2.0e-03 ps. 52: Maybe you forgot to change the constraints mdp option. 52: 52: Number of degrees of freedom in T-Coupling group System is 18.00 52: 52: NOTE 2 [file /<>/build/basic-dp/src/api/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: 52: You are using a plain Coulomb cut-off, which might produce artifacts. 52: You might want to consider using PME electrostatics. 52: 52: 52: 52: There were 2 notes 52: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 52: Calculated rlist for 1x1 atom pair-list as 1.041 nm, buffer size 0.041 nm 52: Set rlist, assuming 4x4 atom pair-list, to 1.041 nm, buffer size 0.041 nm 52: Note that mdrun will redetermine rlist based on the actual pair-list setup 52: This run will generate roughly 0 Mb of data 52: [ OK ] GmxApiTest.CreateApiWorkflow (358 ms) 52: [----------] 2 tests from GmxApiTest (733 ms total) 52: 52: [----------] Global test environment tear-down 52: [==========] 2 tests from 1 test case ran. (733 ms total) 52: [ PASSED ] 2 tests. 52/52 Test #52: GmxapiInternalsMpiTests ............. Passed 0.74 sec 100% tests passed, 0 tests failed out of 52 Label Time Summary: GTest = 161.71 sec*proc (52 tests) IntegrationTest = 118.48 sec*proc (9 tests) MpiTest = 138.94 sec*proc (8 tests) SlowTest = 35.54 sec*proc (2 tests) UnitTest = 7.69 sec*proc (41 tests) Total Test time (real) = 161.73 sec touch build-basic dh_testdir /usr/bin/make -j4 -C build/mpich make[1]: Entering directory '/<>/build/mpich' /usr/bin/cmake -S/<> -B/<>/build/mpich --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/mpich/CMakeFiles /<>/build/mpich/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich /<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich /<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich /<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/mpich /<>/build/mpich/src/gromacs/selection /<>/build/mpich/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= Scanning dependencies of target thread_mpi make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /<>/src/external/thread_mpi/src/errhandler.cpp Scanning dependencies of target lmfit_objlib Scanning dependencies of target tng_io_obj make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/<>/build/mpich' Scanning dependencies of target scanner /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -std=c++14 -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /<>/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /<>/src/external/tng_io/src/compression/bwlzh.c make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/selection && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/parser.cpp.o -c /<>/src/gromacs/selection/parser.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_malloc.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /<>/src/external/thread_mpi/src/atomic.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /<>/src/external/thread_mpi/src/lock.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /<>/src/external/thread_mpi/src/pthreads.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/system_error.cpp.o -c /<>/src/external/thread_mpi/src/system_error.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /<>/src/external/tng_io/src/compression/bwt.c make[3]: Leaving directory '/<>/build/mpich' [ 1%] Built target thread_mpi /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/mpich /<>/build/mpich/src/gromacs/linearalgebra /<>/build/mpich/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= Scanning dependencies of target linearalgebra make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /<>/src/gromacs/linearalgebra/eigensolver.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /<>/src/external/tng_io/src/compression/coder.c cd /<>/build/mpich/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /<>/src/gromacs/linearalgebra/gmx_arpack.cpp make[3]: Leaving directory '/<>/build/mpich' [ 1%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/mpich /<>/build/mpich/src/gromacs/modularsimulator /<>/build/mpich/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= Scanning dependencies of target modularsimulator make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /<>/src/gromacs/modularsimulator/checkpointhelper.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /<>/src/external/tng_io/src/compression/dict.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /<>/src/external/tng_io/src/compression/fixpoint.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /<>/src/external/tng_io/src/compression/huffman.c cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /<>/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /<>/src/gromacs/modularsimulator/computeglobalselement.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /<>/src/external/tng_io/src/compression/huffmem.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /<>/src/external/tng_io/src/compression/lz77.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /<>/src/external/tng_io/src/compression/merge_sort.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /<>/src/external/tng_io/src/compression/mtf.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /<>/src/external/tng_io/src/compression/rle.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /<>/src/external/tng_io/src/compression/tng_compress.c cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /<>/src/gromacs/modularsimulator/constraintelement.cpp cd /<>/build/mpich/src/gromacs/selection && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/scanner.cpp.o -c /<>/src/gromacs/selection/scanner.cpp cd /<>/build/mpich/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /<>/src/gromacs/linearalgebra/matrix.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /<>/src/gromacs/modularsimulator/domdechelper.cpp cd /<>/build/mpich/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /<>/src/gromacs/linearalgebra/nrjac.cpp make[3]: Leaving directory '/<>/build/mpich' [ 1%] Built target scanner /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/mpich /<>/build/mpich/src/programs /<>/build/mpich/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun_objlib make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/programs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /<>/src/programs/mdrun/mdrun.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /<>/src/external/tng_io/src/compression/vals16.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /<>/src/external/tng_io/src/compression/warnmalloc.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /<>/src/external/tng_io/src/compression/widemuldiv.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /<>/src/external/tng_io/src/compression/xtc2.c cd /<>/build/mpich/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /<>/src/gromacs/linearalgebra/sparsematrix.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/energyelement.cpp.o -c /<>/src/gromacs/modularsimulator/energyelement.cpp make[3]: Leaving directory '/<>/build/mpich' [ 1%] Built target linearalgebra cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /<>/src/external/tng_io/src/compression/xtc3.c cd /<>/build/mpich/src/programs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /<>/src/programs/mdrun/nonbonded_bench.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /<>/src/external/tng_io/src/lib/tng_io.c cd /<>/build/mpich/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /<>/src/external/tng_io/src/lib/md5.c cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /<>/src/gromacs/modularsimulator/forceelement.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/freeenergyperturbationelement.cpp.o -c /<>/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp make[3]: Leaving directory '/<>/build/mpich' [ 1%] Built target mdrun_objlib cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /<>/src/gromacs/modularsimulator/modularsimulator.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /<>/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /<>/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /<>/src/gromacs/modularsimulator/propagator.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/shellfcelement.cpp.o -c /<>/src/gromacs/modularsimulator/shellfcelement.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /<>/src/gromacs/modularsimulator/signallers.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /<>/src/gromacs/modularsimulator/statepropagatordata.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /<>/src/gromacs/modularsimulator/topologyholder.cpp cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /<>/src/gromacs/modularsimulator/trajectoryelement.cpp make[3]: Leaving directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/vrescalethermostat.cpp.o -c /<>/src/gromacs/modularsimulator/vrescalethermostat.cpp [ 4%] Built target tng_io_obj make[3]: Leaving directory '/<>/build/mpich' [ 7%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/<>/build/mpich/VersionInfo.cmake -D VERSION_CMAKEIN=/<>/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /<>/cmake/gmxConfigureVersionInfo.cmake cd /<>/build/mpich/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich /<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= Scanning dependencies of target libgromacs make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /<>/src/gromacs/utility/alignedallocator.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /<>/src/gromacs/utility/any.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /<>/src/gromacs/utility/basenetwork.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /<>/src/gromacs/utility/baseversion.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /<>/src/gromacs/utility/binaryinformation.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /<>/src/gromacs/utility/compare.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /<>/src/gromacs/utility/coolstuff.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /<>/src/gromacs/utility/cstringutil.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /<>/src/gromacs/utility/datafilefinder.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /<>/src/gromacs/utility/directoryenumerator.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /<>/src/gromacs/utility/errorcodes.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /<>/src/gromacs/utility/errorformat.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /<>/src/gromacs/utility/exceptions.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /<>/src/gromacs/utility/fatalerror.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /<>/src/gromacs/utility/fileredirector.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /<>/src/gromacs/utility/filestream.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /<>/src/gromacs/utility/futil.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /<>/src/gromacs/utility/gmxassert.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /<>/src/gromacs/utility/gmxomp.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /<>/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /<>/src/gromacs/utility/init.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 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-DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -c /<>/src/gromacs/nbnxm/kerneldispatch.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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/usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops 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-DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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-DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security 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/<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem 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-I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_prune.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat 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/<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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-DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security 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/<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/pairlistset.cpp.o -c /<>/src/gromacs/nbnxm/pairlistset.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpcontext.cpp.o -c /<>/src/gromacs/commandline/cmdlinehelpcontext.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpmodule.cpp.o -c 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -c /<>/src/gromacs/mdlib/broadcaststructs.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp 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/<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -c /<>/src/gromacs/mdlib/calcvir.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -c /<>/src/gromacs/mdlib/checkpointhandler.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -c /<>/src/gromacs/mdlib/compute_io.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong 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-isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -c /<>/src/gromacs/mdlib/coupling.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 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/<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -c /<>/src/gromacs/mdlib/enerdata_utils.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -c /<>/src/gromacs/mdlib/energyoutput.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/expanded.cpp.o -c /<>/src/gromacs/mdlib/expanded.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -c /<>/src/gromacs/mdlib/force.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -c /<>/src/gromacs/mdlib/forcerec.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -c /<>/src/gromacs/mdlib/gmx_omp_nthreads.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -c /<>/src/gromacs/mdlib/groupcoord.cpp /<>/src/gromacs/mdlib/forcerec.cpp: In function ‘void __static_initialization_and_destruction_0(int, int)’: /<>/src/gromacs/mdlib/forcerec.cpp:103:16: warning: ignoring return value of ‘char* getenv(const char*)’, declared with attribute warn_unused_result [-Wunused-result] 103 | (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA); | ~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast 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/<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /<>/src/gromacs/mdlib/mdatoms.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -c /<>/src/gromacs/mdlib/mdebin_bar.cpp cd /<>/build/mpich/src/gromacs 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/listed_forces/orires.cpp.o -c /<>/src/gromacs/listed_forces/orires.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/listed_forces/pairs.cpp.o -c /<>/src/gromacs/listed_forces/pairs.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -c /<>/src/gromacs/ewald/ewald.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -c /<>/src/gromacs/ewald/ewald_utils.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -c /<>/src/gromacs/ewald/long_range_correction.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -c /<>/src/gromacs/ewald/pme.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -c /<>/src/gromacs/ewald/pme_gather.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -c /<>/src/gromacs/ewald/pme_grid.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -c /<>/src/gromacs/ewald/pme_pp.cpp /<>/src/gromacs/ewald/pme_only.cpp: In function ‘void __static_initialization_and_destruction_0(int, int)’: /<>/src/gromacs/ewald/pme_only.cpp:104:16: warning: ignoring return value of ‘char* getenv(const char*)’, declared with attribute warn_unused_result [-Wunused-result] 104 | (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA); | ~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -c /<>/src/gromacs/ewald/pme_redistribute.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast 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/<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -c /<>/src/gromacs/ewald/pme_spread.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -c /<>/src/gromacs/ewald/pme_gpu_program.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -c /<>/src/gromacs/ewald/pme_pp_comm_gpu_impl.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -c /<>/src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -c /<>/src/gromacs/ewald/pme_force_sender_gpu_impl.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -c /<>/src/gromacs/ewald/pme_gpu_program_impl.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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-isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -c /<>/src/gromacs/fft/fft5d.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gpu_utils/gpu_utils.cpp.o -c /<>/src/gromacs/gpu_utils/gpu_utils.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong 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/<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/selection/scanner_internal.cpp.o -c /<>/src/gromacs/selection/scanner_internal.cpp cd /<>/build/mpich/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/selection/selection.cpp.o -c /<>/src/gromacs/selection/selection.cpp 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make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/programs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrun.dir/mdrun_main.cpp.o -c /<>/src/programs/mdrun_main.cpp cd /<>/build/mpich/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrun.dir/mdrun_main.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/mdrun_mpi.mpich ../../lib/libgromacs_mdrun_mpi.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lpthread -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so make[3]: Leaving directory '/<>/build/mpich' [100%] Built target mdrun make[2]: Leaving directory '/<>/build/mpich' /usr/bin/cmake -E cmake_progress_start /<>/build/mpich/CMakeFiles 0 make[1]: Leaving directory '/<>/build/mpich' /usr/bin/make -j4 -C build/mpich-dp make[1]: Entering directory '/<>/build/mpich-dp' /usr/bin/cmake -S/<> -B/<>/build/mpich-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/mpich-dp/CMakeFiles /<>/build/mpich-dp/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/selection /<>/build/mpich-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= Scanning dependencies of target scanner make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build Scanning dependencies of target lmfit_objlib Scanning dependencies of target thread_mpi make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/selection && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/parser.cpp.o -c /<>/src/gromacs/selection/parser.cpp Scanning dependencies of target tng_io_obj make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -std=c++14 -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /<>/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /<>/src/external/thread_mpi/src/errhandler.cpp make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /<>/src/external/tng_io/src/compression/bwlzh.c cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_malloc.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /<>/src/external/thread_mpi/src/atomic.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /<>/src/external/thread_mpi/src/lock.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /<>/src/external/thread_mpi/src/pthreads.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/system_error.cpp.o -c /<>/src/external/thread_mpi/src/system_error.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /<>/src/external/tng_io/src/compression/bwt.c make[3]: Leaving directory '/<>/build/mpich-dp' [ 1%] Built target thread_mpi /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/linearalgebra /<>/build/mpich-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= Scanning dependencies of target linearalgebra make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /<>/src/gromacs/linearalgebra/eigensolver.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /<>/src/external/tng_io/src/compression/coder.c cd /<>/build/mpich-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /<>/src/gromacs/linearalgebra/gmx_arpack.cpp make[3]: Leaving directory '/<>/build/mpich-dp' [ 1%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/modularsimulator /<>/build/mpich-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= Scanning dependencies of target modularsimulator make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /<>/src/gromacs/modularsimulator/checkpointhelper.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /<>/src/external/tng_io/src/compression/dict.c cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /<>/src/external/tng_io/src/compression/fixpoint.c cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /<>/src/external/tng_io/src/compression/huffman.c cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /<>/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /<>/src/external/tng_io/src/compression/huffmem.c cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /<>/src/gromacs/modularsimulator/computeglobalselement.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /<>/src/external/tng_io/src/compression/lz77.c cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /<>/src/external/tng_io/src/compression/merge_sort.c cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /<>/src/external/tng_io/src/compression/mtf.c cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /<>/src/external/tng_io/src/compression/rle.c cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /<>/src/external/tng_io/src/compression/tng_compress.c cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /<>/src/gromacs/modularsimulator/constraintelement.cpp cd /<>/build/mpich-dp/src/gromacs/selection && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/scanner.cpp.o -c /<>/src/gromacs/selection/scanner.cpp cd /<>/build/mpich-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /<>/src/gromacs/linearalgebra/matrix.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /<>/src/gromacs/modularsimulator/domdechelper.cpp cd /<>/build/mpich-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /<>/src/gromacs/linearalgebra/nrjac.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /<>/src/external/tng_io/src/compression/vals16.c cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /<>/src/external/tng_io/src/compression/warnmalloc.c cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /<>/src/external/tng_io/src/compression/widemuldiv.c make[3]: Leaving directory '/<>/build/mpich-dp' [ 1%] Built target scanner /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/mpich-dp /<>/build/mpich-dp/src/programs /<>/build/mpich-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /<>/src/external/tng_io/src/compression/xtc2.c Scanning dependencies of target mdrun_objlib make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/programs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /<>/src/programs/mdrun/mdrun.cpp cd /<>/build/mpich-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /<>/src/gromacs/linearalgebra/sparsematrix.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/energyelement.cpp.o -c /<>/src/gromacs/modularsimulator/energyelement.cpp make[3]: Leaving directory '/<>/build/mpich-dp' [ 1%] Built target linearalgebra cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /<>/src/gromacs/modularsimulator/forceelement.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /<>/src/external/tng_io/src/compression/xtc3.c cd /<>/build/mpich-dp/src/programs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /<>/src/programs/mdrun/nonbonded_bench.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/freeenergyperturbationelement.cpp.o -c /<>/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /<>/src/gromacs/modularsimulator/modularsimulator.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /<>/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /<>/src/external/tng_io/src/lib/tng_io.c make[3]: Leaving directory '/<>/build/mpich-dp' [ 1%] Built target mdrun_objlib cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicc.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/mpich-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /<>/src/external/tng_io/src/lib/md5.c cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /<>/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /<>/src/gromacs/modularsimulator/propagator.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/shellfcelement.cpp.o -c /<>/src/gromacs/modularsimulator/shellfcelement.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /<>/src/gromacs/modularsimulator/signallers.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /<>/src/gromacs/modularsimulator/statepropagatordata.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /<>/src/gromacs/modularsimulator/topologyholder.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /<>/src/gromacs/modularsimulator/trajectoryelement.cpp cd /<>/build/mpich-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/vrescalethermostat.cpp.o -c /<>/src/gromacs/modularsimulator/vrescalethermostat.cpp make[3]: Leaving directory '/<>/build/mpich-dp' [ 4%] Built target tng_io_obj make[3]: Leaving directory '/<>/build/mpich-dp' [ 7%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/<>/build/mpich-dp/VersionInfo.cmake -D VERSION_CMAKEIN=/<>/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /<>/cmake/gmxConfigureVersionInfo.cmake cd /<>/build/mpich-dp/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= Scanning dependencies of target libgromacs make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /<>/src/gromacs/utility/alignedallocator.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /<>/src/gromacs/utility/any.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /<>/src/gromacs/utility/basenetwork.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /<>/src/gromacs/utility/baseversion.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /<>/src/gromacs/utility/binaryinformation.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /<>/src/gromacs/utility/compare.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /<>/src/gromacs/utility/coolstuff.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /<>/src/gromacs/utility/cstringutil.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /<>/src/gromacs/utility/datafilefinder.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /<>/src/gromacs/utility/directoryenumerator.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /<>/src/gromacs/utility/errorcodes.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /<>/src/gromacs/utility/errorformat.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /<>/src/gromacs/utility/exceptions.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /<>/src/gromacs/utility/fatalerror.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /<>/src/gromacs/utility/fileredirector.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /<>/src/gromacs/utility/filestream.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /<>/src/gromacs/utility/futil.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /<>/src/gromacs/utility/gmxassert.cpp cd 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /<>/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /<>/src/gromacs/utility/logger.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp 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/<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/mpiinplacebuffers.cpp.o -c /<>/src/gromacs/utility/mpiinplacebuffers.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -c /<>/src/gromacs/utility/physicalnodecommunicator.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -c 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/<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/benchmark/bench_system.cpp.o -c /<>/src/gromacs/nbnxm/benchmark/bench_system.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/grid.cpp.o -c /<>/src/gromacs/nbnxm/grid.cpp 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-fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernel_common.cpp.o -c /<>/src/gromacs/nbnxm/kernel_common.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kerneldispatch.cpp.o -c /<>/src/gromacs/nbnxm/kerneldispatch.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_gpu_ref.cpp.o -c /<>/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security 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-DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include 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/usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_prune.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm_geometry.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops 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-isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/filenm.cpp.o -c /<>/src/gromacs/commandline/filenm.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops 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/<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/awh/correlationgrid.cpp.o -c /<>/src/gromacs/awh/correlationgrid.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/awh/correlationhistory.cpp.o 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-fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -c /<>/src/gromacs/mdlib/ebin.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -c /<>/src/gromacs/mdlib/enerdata_utils.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/energyoutput.cpp.o -c /<>/src/gromacs/mdlib/energyoutput.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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-isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -c /<>/src/gromacs/mdlib/forcerec.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -c /<>/src/gromacs/mdlib/gmx_omp_nthreads.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -c /<>/src/gromacs/mdlib/groupcoord.cpp /<>/src/gromacs/mdlib/forcerec.cpp: In function ‘void __static_initialization_and_destruction_0(int, int)’: /<>/src/gromacs/mdlib/forcerec.cpp:103:16: warning: ignoring return value of ‘char* getenv(const char*)’, declared with attribute warn_unused_result [-Wunused-result] 103 | (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA); | ~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -c /<>/src/gromacs/mdlib/lincs.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -c /<>/src/gromacs/mdlib/md_support.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /<>/src/gromacs/mdlib/mdatoms.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -c /<>/src/gromacs/mdlib/mdebin_bar.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -c /<>/src/gromacs/mdlib/mdoutf.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -c /<>/src/gromacs/mdlib/membed.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/nsgrid.cpp.o -c /<>/src/gromacs/mdlib/nsgrid.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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-isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_gaussian.cpp.o -c /<>/src/gromacs/mdlib/qm_gaussian.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_mopac.cpp.o -c /<>/src/gromacs/mdlib/qm_mopac.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_orca.cpp.o -c /<>/src/gromacs/mdlib/qm_orca.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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-I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/listed_forces/manage_threading.cpp.o -c /<>/src/gromacs/listed_forces/manage_threading.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -c /<>/src/gromacs/ewald/ewald.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -c /<>/src/gromacs/ewald/pme_grid.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -c /<>/src/gromacs/ewald/pme_load_balancing.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -c /<>/src/gromacs/ewald/pme_only.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -c /<>/src/gromacs/ewald/pme_pp.cpp /<>/src/gromacs/ewald/pme_only.cpp: In function ‘void __static_initialization_and_destruction_0(int, int)’: /<>/src/gromacs/ewald/pme_only.cpp:104:16: warning: ignoring return value of ‘char* getenv(const char*)’, declared with attribute warn_unused_result [-Wunused-result] 104 | (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA); | ~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -c /<>/src/gromacs/ewald/pme_spread.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/options/behaviorcollection.cpp.o -c /<>/src/gromacs/options/behaviorcollection.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast 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/<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -c /<>/src/gromacs/fileio/espio.cpp cd /<>/build/mpich-dp/src/gromacs && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/mpich-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -c 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o 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CMakeFiles/mdrun.dir/mdrun_main.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/mdrun_mpi_d.mpich ../../lib/libgromacs_mdrun_mpi_d.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lpthread -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so make[3]: Leaving directory '/<>/build/mpich-dp' [100%] Built target mdrun make[2]: Leaving directory '/<>/build/mpich-dp' /usr/bin/cmake -E cmake_progress_start /<>/build/mpich-dp/CMakeFiles 0 make[1]: Leaving directory '/<>/build/mpich-dp' sed -e 's/#MPIABBR#/mpich/g' -e 's/#MPIPROG#/MPICH/g' \ < debian/gromacs-parallel.README.Debian.in \ > debian/gromacs-mpich.README.Debian /usr/bin/make -j4 -C build/mpich tests make[1]: Entering directory '/<>/build/mpich' /usr/bin/cmake -S/<> -B/<>/build/mpich --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests make[2]: Entering directory '/<>/build/mpich' /usr/bin/cmake -S/<> -B/<>/build/mpich --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/mpich/CMakeFiles 97 /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/mpich /<>/build/mpich/src/gromacs/selection 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/<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/<>/build/mpich' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/<>/build/mpich' make[4]: Leaving directory '/<>/build/mpich' make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/<>/build/mpich' make[4]: Entering directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build [ 0%] Built target scanner make[4]: Entering directory '/<>/build/mpich' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/<>/build/mpich' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Entering directory '/<>/build/mpich' make[4]: Leaving directory '/<>/build/mpich' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/mpich /<>/build/mpich/src/gromacs/linearalgebra /<>/build/mpich/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= [ 1%] Built target lmfit_objlib [ 2%] Built target tng_io_obj /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/depend [ 3%] Built target thread_mpi make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/mpich /<>/build/mpich/src/gromacs/modularsimulator /<>/build/mpich/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googletest /<>/build/mpich /<>/build/mpich/src/external/googletest/googlemock/gtest /<>/build/mpich/src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/<>/build/mpich' make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build [ 3%] Built target linearalgebra make[4]: Entering directory '/<>/build/mpich' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/<>/build/mpich' Scanning dependencies of target gtest make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/external/googletest/googlemock/gtest && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/googletest/googletest/include -I/<>/src/external/googletest/googletest -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++14 -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /<>/src/external/googletest/googletest/src/gtest-all.cc [ 5%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich /<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/<>/build/mpich' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/<>/build/mpich' [ 72%] Built target libgromacs cd /<>/build/mpich/src/external/googletest/googlemock/gtest && /usr/bin/cmake -P CMakeFiles/gtest.dir/cmake_clean_target.cmake cd /<>/build/mpich/src/external/googletest/googlemock/gtest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../../lib/libgtest.a CMakeFiles/gtest.dir/src/gtest-all.cc.o /usr/bin/ranlib ../../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/mpich' [ 72%] Built target gtest /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googlemock /<>/build/mpich /<>/build/mpich/src/external/googletest/googlemock /<>/build/mpich/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake --color= Scanning dependencies of target gmock make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/external/googletest/googlemock && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -D_GNU_SOURCE=1 -I/<>/build/mpich/src -I/<>/src -I/<>/src/external/googletest/googlemock/include -I/<>/src/external/googletest/googlemock -I/<>/src/external/googletest/googletest -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -std=c++14 -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /<>/src/external/googletest/googlemock/src/gmock-all.cc cd /<>/build/mpich/src/external/googletest/googlemock && /usr/bin/cmake -P CMakeFiles/gmock.dir/cmake_clean_target.cmake cd /<>/build/mpich/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmock.a 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/<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /<>/src/testutils/cmdlinetest.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/conftest.cpp.o -c /<>/src/testutils/conftest.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /<>/src/testutils/filematchers.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/interactivetest.cpp.o -c /<>/src/testutils/interactivetest.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/loggertest.cpp.o -c /<>/src/testutils/loggertest.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpi_printer.cpp.o -c /<>/src/testutils/mpi_printer.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpitest.cpp.o -c /<>/src/testutils/mpitest.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata.cpp.o -c /<>/src/testutils/refdata.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata_xml.cpp.o -c /<>/src/testutils/refdata_xml.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/simulationdatabase.cpp.o -c /<>/src/testutils/simulationdatabase.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stdiohelper.cpp.o -c /<>/src/testutils/stdiohelper.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stringtest.cpp.o -c /<>/src/testutils/stringtest.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testasserts.cpp.o -c /<>/src/testutils/testasserts.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfilemanager.cpp.o -c /<>/src/testutils/testfilemanager.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfileredirector.cpp.o -c /<>/src/testutils/testfileredirector.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testinit.cpp.o -c /<>/src/testutils/testinit.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testmatchers.cpp.o -c /<>/src/testutils/testmatchers.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testoptions.cpp.o -c /<>/src/testutils/testoptions.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/textblockmatchers.cpp.o -c /<>/src/testutils/textblockmatchers.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -c /<>/src/testutils/tprfilegenerator.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/xvgtest.cpp.o -c /<>/src/testutils/xvgtest.cpp cd /<>/build/mpich/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -c /<>/src/external/tinyxml2/tinyxml2.cpp cd /<>/build/mpich/src/testutils && /usr/bin/cmake -P CMakeFiles/testutils.dir/cmake_clean_target.cmake cd /<>/build/mpich/src/testutils && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils.dir/link.txt --verbose=1 /usr/bin/ar qc ../../lib/libtestutils.a CMakeFiles/testutils.dir/cmdlinetest.cpp.o CMakeFiles/testutils.dir/conftest.cpp.o CMakeFiles/testutils.dir/filematchers.cpp.o CMakeFiles/testutils.dir/interactivetest.cpp.o CMakeFiles/testutils.dir/loggertest.cpp.o CMakeFiles/testutils.dir/mpi_printer.cpp.o CMakeFiles/testutils.dir/mpitest.cpp.o CMakeFiles/testutils.dir/refdata.cpp.o CMakeFiles/testutils.dir/refdata_xml.cpp.o CMakeFiles/testutils.dir/simulationdatabase.cpp.o CMakeFiles/testutils.dir/stdiohelper.cpp.o CMakeFiles/testutils.dir/stringtest.cpp.o CMakeFiles/testutils.dir/testasserts.cpp.o CMakeFiles/testutils.dir/testfilemanager.cpp.o CMakeFiles/testutils.dir/testfileredirector.cpp.o CMakeFiles/testutils.dir/testinit.cpp.o CMakeFiles/testutils.dir/testmatchers.cpp.o CMakeFiles/testutils.dir/testoptions.cpp.o CMakeFiles/testutils.dir/textblockmatchers.cpp.o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o CMakeFiles/testutils.dir/xvgtest.cpp.o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o /usr/bin/ranlib ../../lib/libtestutils.a make[4]: Leaving directory '/<>/build/mpich' [ 75%] Built target testutils /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection/tests /<>/build/mpich /<>/build/mpich/src/gromacs/selection/tests /<>/build/mpich/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich' make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/mpich /<>/build/mpich/src/testutils/tests /<>/build/mpich/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake --color= cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/mpich /<>/build/mpich/src/testutils/tests /<>/build/mpich/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/mpich /<>/build/mpich/src/gromacs/utility/tests /<>/build/mpich/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target utility-mpi-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/<>/build/mpich' Scanning dependencies of target testutils-mpi-test cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /<>/src/testutils/tests/mpitest.cpp Scanning dependencies of target selection-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /<>/src/gromacs/selection/tests/indexutil.cpp Scanning dependencies of target testutils-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /<>/src/testutils/tests/interactivetest.cpp cd /<>/build/mpich/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /<>/src/testutils/tests/refdata_tests.cpp make[4]: Leaving directory '/<>/build/mpich' [ 76%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/mpich /<>/build/mpich/src/gromacs/utility/tests /<>/build/mpich/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake --color= Scanning dependencies of target utility-test make[4]: Leaving directory '/<>/build/mpich' make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /<>/src/gromacs/utility/tests/alignedallocator.cpp [ 76%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdlib/tests /<>/build/mpich /<>/build/mpich/src/gromacs/mdlib/tests /<>/build/mpich/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdlib-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /<>/src/gromacs/mdlib/tests/calc_verletbuf.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /<>/src/gromacs/mdlib/tests/constr.cpp cd /<>/build/mpich/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /<>/src/gromacs/selection/tests/nbsearch.cpp cd /<>/build/mpich/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /<>/src/testutils/tests/testasserts_tests.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /<>/src/gromacs/utility/tests/arrayref.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestdata.cpp cd /<>/build/mpich/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /<>/src/gromacs/selection/tests/poscalc.cpp cd /<>/build/mpich/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /<>/src/testutils/tests/xvgtest_tests.cpp cd /<>/build/mpich/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-test.dir/interactivetest.cpp.o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestrunners.cpp cd /<>/build/mpich/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /<>/src/gromacs/selection/tests/selectioncollection.cpp make[4]: Leaving directory '/<>/build/mpich' [ 76%] Built target testutils-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/applied_forces/tests /<>/build/mpich /<>/build/mpich/src/gromacs/applied_forces/tests /<>/build/mpich/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target applied_forces-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfitting.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /<>/src/gromacs/mdlib/tests/ebin.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /<>/src/gromacs/mdlib/tests/energyoutput.cpp cd /<>/build/mpich/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingoptions.cpp cd /<>/build/mpich/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrog.cpp cd /<>/build/mpich/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /<>/src/gromacs/applied_forces/tests/electricfield.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestdata.cpp cd /<>/build/mpich/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp cd /<>/build/mpich/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /<>/src/gromacs/selection/tests/selectionoption.cpp make[4]: Leaving directory '/<>/build/mpich' [ 76%] Built target applied_forces-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/listed_forces/tests /<>/build/mpich /<>/build/mpich/src/gromacs/listed_forces/tests /<>/build/mpich/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target listed_forces-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/listed_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /<>/src/gromacs/listed_forces/tests/bonded.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /<>/src/gromacs/mdlib/tests/settle.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestdata.cpp cd /<>/build/mpich/src/gromacs/listed_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/listed_forces-test.dir/bonded.cpp.o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestrunners.cpp make[4]: Leaving directory '/<>/build/mpich' [ 77%] Built target listed_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/mpich /<>/build/mpich/src/gromacs/onlinehelp/tests /<>/build/mpich/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test-shared make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /<>/src/gromacs/onlinehelp/tests/mock_helptopic.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /<>/src/gromacs/mdlib/tests/shake.cpp cd /<>/build/mpich/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /<>/src/gromacs/selection/tests/toputils.cpp cd /<>/build/mpich/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /<>/build/mpich/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/<>/build/mpich' [ 77%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/domdec/tests /<>/build/mpich /<>/build/mpich/src/gromacs/domdec/tests /<>/build/mpich/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake --color= Scanning dependencies of target domdec-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/domdec/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /<>/src/gromacs/domdec/tests/hashedmap.cpp cd /<>/build/mpich/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /<>/src/gromacs/mdlib/tests/simulationsignal.cpp cd /<>/build/mpich/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/selection-test.dir/indexutil.cpp.o CMakeFiles/selection-test.dir/nbsearch.cpp.o CMakeFiles/selection-test.dir/poscalc.cpp.o CMakeFiles/selection-test.dir/selectioncollection.cpp.o CMakeFiles/selection-test.dir/selectionoption.cpp.o CMakeFiles/selection-test.dir/toputils.cpp.o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /<>/src/gromacs/utility/tests/bitmask32.cpp make[4]: Leaving directory '/<>/build/mpich' [ 78%] Built target selection-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/ewald/tests /<>/build/mpich /<>/build/mpich/src/gromacs/ewald/tests /<>/build/mpich/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake --color= cd /<>/build/mpich/src/gromacs/domdec/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /<>/src/gromacs/domdec/tests/localatomsetmanager.cpp Scanning dependencies of target ewald-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmebsplinetest.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroups.cpp cd /<>/build/mpich/src/gromacs/domdec/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /<>/src/gromacs/utility/tests/bitmask64.cpp cd /<>/build/mpich/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/domdec-test.dir/hashedmap.cpp.o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroupscog.cpp make[4]: Leaving directory '/<>/build/mpich' [ 78%] Built target domdec-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fft/tests /<>/build/mpich /<>/build/mpich/src/gromacs/fft/tests /<>/build/mpich/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake --color= Scanning dependencies of target fft-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/fft/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/fft.cpp.o -c /<>/src/gromacs/fft/tests/fft.cpp cd /<>/build/mpich/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /<>/src/gromacs/ewald/tests/pmegathertest.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /<>/src/gromacs/utility/tests/bitmask128.cpp cd /<>/build/mpich/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o CMakeFiles/mdlib-test.dir/constr.cpp.o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o CMakeFiles/mdlib-test.dir/ebin.cpp.o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o CMakeFiles/mdlib-test.dir/settle.cpp.o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o CMakeFiles/mdlib-test.dir/shake.cpp.o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o CMakeFiles/mdlib-test.dir/updategroups.cpp.o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/fft/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fft-test.dir/fft.cpp.o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 78%] Built target fft-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gpu_utils/tests /<>/build/mpich /<>/build/mpich/src/gromacs/gpu_utils/tests /<>/build/mpich/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake --color= Scanning dependencies of target gpu_utils-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/gputest.cpp.o -c /<>/src/gromacs/gpu_utils/tests/gputest.cpp make[4]: Leaving directory '/<>/build/mpich' [ 80%] Built target mdlib-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/hardware/tests /<>/build/mpich /<>/build/mpich/src/gromacs/hardware/tests /<>/build/mpich/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake --color= Scanning dependencies of target hardware-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/hardware/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /<>/src/gromacs/hardware/tests/hardwaretopology.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /<>/src/gromacs/utility/tests/cstringutil.cpp cd /<>/build/mpich/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /<>/src/gromacs/gpu_utils/tests/clfftinitializer.cpp cd /<>/build/mpich/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /<>/src/gromacs/gpu_utils/tests/hostallocator.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /<>/src/gromacs/utility/tests/defaultinitializationallocator.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /<>/src/gromacs/utility/tests/enumerationhelpers.cpp cd /<>/build/mpich/src/gromacs/hardware/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesolvetest.cpp cd /<>/build/mpich/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /<>/src/gromacs/utility/tests/fixedcapacityvector.cpp make[4]: Leaving directory '/<>/build/mpich' [ 80%] Built target hardware-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/math/tests /<>/build/mpich /<>/build/mpich/src/gromacs/math/tests /<>/build/mpich/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake --color= Scanning dependencies of target math-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /<>/src/gromacs/math/tests/arrayrefwithpadding.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /<>/src/gromacs/utility/tests/inmemoryserializer.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreeserializer.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /<>/src/gromacs/math/tests/coordinatetransformation.cpp cd /<>/build/mpich/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreetransform.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /<>/src/gromacs/math/tests/densityfit.cpp cd /<>/build/mpich/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /<>/src/gromacs/gpu_utils/tests/devicetransfers.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/logger.cpp.o -c /<>/src/gromacs/utility/tests/logger.cpp cd /<>/build/mpich/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /<>/src/gromacs/ewald/tests/pmetestcommon.cpp cd /<>/build/mpich/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gpu_utils-test.dir/gputest.cpp.o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 80%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/mpich /<>/build/mpich/src/gromacs/mdrunutility/tests /<>/build/mpich/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test-shared make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/mutex.cpp.o -c /<>/src/gromacs/utility/tests/mutex.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/dofit.cpp.o -c /<>/src/gromacs/math/tests/dofit.cpp cd /<>/build/mpich/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o -c /<>/src/gromacs/ewald/tests/testhardwarecontexts.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /<>/src/gromacs/math/tests/exponentialmovingaverage.cpp cd /<>/build/mpich/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /<>/build/mpich/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/<>/build/mpich' [ 80%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdspan/tests /<>/build/mpich /<>/build/mpich/src/gromacs/mdspan/tests /<>/build/mpich/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdspan-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /<>/src/gromacs/mdspan/tests/accessor_policy.cpp cd /<>/build/mpich/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/functions.cpp.o -c /<>/src/gromacs/math/tests/functions.cpp cd /<>/build/mpich/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /<>/src/gromacs/mdspan/tests/extents.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/path.cpp.o -c /<>/src/gromacs/utility/tests/path.cpp make[4]: Leaving directory '/<>/build/mpich' [ 81%] Built target ewald-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/mpich /<>/build/mpich/src/gromacs/onlinehelp/tests /<>/build/mpich/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpformat.cpp cd /<>/build/mpich/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /<>/src/gromacs/mdspan/tests/extensions.cpp cd /<>/build/mpich/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpmanager.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /<>/src/gromacs/utility/tests/stringutil.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /<>/src/gromacs/math/tests/gausstransform.cpp cd /<>/build/mpich/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /<>/src/gromacs/mdspan/tests/layouts.cpp cd /<>/build/mpich/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpwritercontext.cpp cd /<>/build/mpich/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /<>/src/gromacs/mdspan/tests/mdspan.cpp cd /<>/build/mpich/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 82%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/options/tests /<>/build/mpich /<>/build/mpich/src/gromacs/options/tests /<>/build/mpich/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake --color= Scanning dependencies of target options-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /<>/src/gromacs/options/tests/abstractoptionstorage.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /<>/src/gromacs/math/tests/densityfittingforce.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /<>/src/gromacs/utility/tests/textreader.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /<>/src/gromacs/math/tests/invertmatrix.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/matrix.cpp.o -c /<>/src/gromacs/math/tests/matrix.cpp cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /<>/src/gromacs/options/tests/filenameoption.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /<>/src/gromacs/math/tests/multidimarray.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /<>/src/gromacs/utility/tests/textwriter.cpp cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /<>/src/gromacs/options/tests/filenameoptionmanager.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /<>/src/gromacs/utility/tests/typetraits.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /<>/src/gromacs/math/tests/paddedvector.cpp cd /<>/build/mpich/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-test.dir/alignedallocator.cpp.o CMakeFiles/utility-test.dir/arrayref.cpp.o CMakeFiles/utility-test.dir/bitmask32.cpp.o CMakeFiles/utility-test.dir/bitmask64.cpp.o CMakeFiles/utility-test.dir/bitmask128.cpp.o CMakeFiles/utility-test.dir/cstringutil.cpp.o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o CMakeFiles/utility-test.dir/logger.cpp.o CMakeFiles/utility-test.dir/mutex.cpp.o CMakeFiles/utility-test.dir/path.cpp.o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o CMakeFiles/utility-test.dir/stringutil.cpp.o CMakeFiles/utility-test.dir/textreader.cpp.o CMakeFiles/utility-test.dir/textwriter.cpp.o CMakeFiles/utility-test.dir/typetraits.cpp.o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o CMakeFiles/mdspan-test.dir/extents.cpp.o CMakeFiles/mdspan-test.dir/extensions.cpp.o CMakeFiles/mdspan-test.dir/layouts.cpp.o CMakeFiles/mdspan-test.dir/mdspan.cpp.o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 83%] Built target mdspan-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pbcutil/tests /<>/build/mpich /<>/build/mpich/src/gromacs/pbcutil/tests /<>/build/mpich/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake --color= Scanning dependencies of target pbcutil-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbc.cpp make[4]: Leaving directory '/<>/build/mpich' [ 86%] Built target utility-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/random/tests /<>/build/mpich /<>/build/mpich/src/gromacs/random/tests /<>/build/mpich/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake --color= Scanning dependencies of target random-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /<>/src/gromacs/random/tests/exponentialdistribution.cpp cd /<>/build/mpich/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbcenums.cpp cd /<>/build/mpich/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/option.cpp.o -c /<>/src/gromacs/options/tests/option.cpp cd /<>/build/mpich/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pbcutil-test.dir/pbc.cpp.o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /<>/src/gromacs/random/tests/gammadistribution.cpp make[4]: Leaving directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /<>/src/gromacs/options/tests/optionsassigner.cpp [ 86%] Built target pbcutil-test cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /<>/src/gromacs/options/tests/repeatingsection.cpp cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /<>/src/gromacs/random/tests/normaldistribution.cpp cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /<>/src/gromacs/options/tests/timeunitmanager.cpp cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/seed.cpp.o -c /<>/src/gromacs/random/tests/seed.cpp cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /<>/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /<>/src/gromacs/options/tests/treesupport.cpp cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/restraint/tests /<>/build/mpich /<>/build/mpich/src/gromacs/restraint/tests /<>/build/mpich/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake --color= Scanning dependencies of target restraintpotential-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/restraint/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /<>/src/gromacs/restraint/tests/manager.cpp cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/threefry.cpp.o -c /<>/src/gromacs/random/tests/threefry.cpp cd /<>/build/mpich/src/gromacs/restraint/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /<>/src/gromacs/math/tests/vectypes.cpp cd /<>/build/mpich/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/restraintpotential-test.dir/manager.cpp.o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 86%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/tables/tests /<>/build/mpich /<>/build/mpich/src/gromacs/tables/tests /<>/build/mpich/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake --color= Scanning dependencies of target table-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/tables/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /<>/src/gromacs/tables/tests/splinetable.cpp cd /<>/build/mpich/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o CMakeFiles/options-test.dir/filenameoption.cpp.o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o CMakeFiles/options-test.dir/option.cpp.o CMakeFiles/options-test.dir/optionsassigner.cpp.o CMakeFiles/options-test.dir/repeatingsection.cpp.o CMakeFiles/options-test.dir/timeunitmanager.cpp.o CMakeFiles/options-test.dir/treesupport.cpp.o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 87%] Built target options-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/taskassignment/tests /<>/build/mpich /<>/build/mpich/src/gromacs/taskassignment/tests /<>/build/mpich/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake --color= Scanning dependencies of target taskassignment-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/taskassignment/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /<>/src/gromacs/taskassignment/tests/usergpuids.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformintdistribution.cpp cd /<>/build/mpich/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o CMakeFiles/math-test.dir/densityfit.cpp.o CMakeFiles/math-test.dir/dofit.cpp.o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o CMakeFiles/math-test.dir/functions.cpp.o CMakeFiles/math-test.dir/gausstransform.cpp.o CMakeFiles/math-test.dir/densityfittingforce.cpp.o CMakeFiles/math-test.dir/invertmatrix.cpp.o CMakeFiles/math-test.dir/matrix.cpp.o CMakeFiles/math-test.dir/multidimarray.cpp.o CMakeFiles/math-test.dir/paddedvector.cpp.o CMakeFiles/math-test.dir/vectypes.cpp.o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 88%] Built target math-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/topology/tests /<>/build/mpich /<>/build/mpich/src/gromacs/topology/tests /<>/build/mpich/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake --color= Scanning dependencies of target topology-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/topology/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /<>/src/gromacs/topology/tests/exclusionblocks.cpp cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformrealdistribution.cpp cd /<>/build/mpich/src/gromacs/topology/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /<>/src/gromacs/topology/tests/mtop.cpp cd /<>/build/mpich/src/gromacs/taskassignment/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/topology/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /<>/src/gromacs/topology/tests/symtab.cpp cd /<>/build/mpich/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/mpich' [ 89%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pulling/tests /<>/build/mpich /<>/build/mpich/src/gromacs/pulling/tests /<>/build/mpich/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake --color= Scanning dependencies of target pull-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/pulling/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/pull.cpp.o -c /<>/src/gromacs/pulling/tests/pull.cpp cd /<>/build/mpich/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/random-test.dir/exponentialdistribution.cpp.o CMakeFiles/random-test.dir/gammadistribution.cpp.o CMakeFiles/random-test.dir/normaldistribution.cpp.o CMakeFiles/random-test.dir/seed.cpp.o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o CMakeFiles/random-test.dir/threefry.cpp.o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 90%] Built target random-test /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/awh/tests /<>/build/mpich /<>/build/mpich/src/gromacs/awh/tests /<>/build/mpich/src/gromacs/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake --color= Scanning dependencies of target awh-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/awh/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/bias.cpp.o -c /<>/src/gromacs/awh/tests/bias.cpp cd /<>/build/mpich/src/gromacs/topology/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/pulling/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/topology-test.dir/exclusionblocks.cpp.o CMakeFiles/topology-test.dir/mtop.cpp.o CMakeFiles/topology-test.dir/symtab.cpp.o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pull-test.dir/pull.cpp.o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/tables/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/mpich' [ 91%] Built target topology-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/simd/tests /<>/build/mpich /<>/build/mpich/src/gromacs/simd/tests /<>/build/mpich/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake --color= Scanning dependencies of target simd-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /<>/src/gromacs/simd/tests/bootstrap_loadstore.cpp make[4]: Leaving directory '/<>/build/mpich' [ 92%] Built target pull-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/compat/tests /<>/build/mpich /<>/build/mpich/src/gromacs/compat/tests /<>/build/mpich/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake --color= cd /<>/build/mpich/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/table-test.dir/splinetable.cpp.o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread Scanning dependencies of target compat-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/compat/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -Wno-unused-member-function -o CMakeFiles/compat-test.dir/optional.cpp.o -c /<>/src/gromacs/compat/tests/optional.cpp make[4]: Leaving directory '/<>/build/mpich' [ 92%] Built target table-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio/tests /<>/build/mpich /<>/build/mpich/src/gromacs/fileio/tests /<>/build/mpich/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake --color= Scanning dependencies of target fileio-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /<>/src/gromacs/fileio/tests/confio.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/base.cpp.o -c /<>/src/gromacs/simd/tests/base.cpp cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /<>/src/gromacs/fileio/tests/filemd5.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd.cpp.o -c /<>/src/gromacs/simd/tests/simd.cpp cd /<>/build/mpich/src/gromacs/awh/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /<>/src/gromacs/awh/tests/biasstate.cpp cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /<>/src/gromacs/fileio/tests/mrcserializer.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /<>/build/mpich/src/gromacs/awh/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/grid.cpp.o -c /<>/src/gromacs/awh/tests/grid.cpp cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymap.cpp cd /<>/build/mpich/src/gromacs/awh/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/awh-test.dir/bias.cpp.o CMakeFiles/awh-test.dir/biasstate.cpp.o CMakeFiles/awh-test.dir/grid.cpp.o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/awh-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 93%] Built target awh-test cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymapheader.cpp cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /<>/src/gromacs/fileio/tests/readinp.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint_util.cpp cd /<>/build/mpich/src/gromacs/compat/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /<>/src/gromacs/compat/tests/pointers.cpp cd /<>/build/mpich/src/gromacs/compat/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/string_view.cpp.o -c /<>/src/gromacs/compat/tests/string_view.cpp cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /<>/src/gromacs/fileio/tests/tngio.cpp cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/commandline/tests /<>/build/mpich /<>/build/mpich/src/gromacs/commandline/tests /<>/build/mpich/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake --color= Scanning dependencies of target commandline-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp cd /<>/build/mpich/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fileio-test.dir/confio.cpp.o CMakeFiles/fileio-test.dir/filemd5.cpp.o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o CMakeFiles/fileio-test.dir/readinp.cpp.o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o CMakeFiles/fileio-test.dir/tngio.cpp.o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 94%] Built target fileio-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/mpich /<>/build/mpich/src/gromacs/mdrunutility/tests /<>/build/mpich/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-mpi-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd_vector_operations.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /<>/src/gromacs/simd/tests/simd_math.cpp cd /<>/build/mpich/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp cd /<>/build/mpich/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 94%] Built target mdrunutility-mpi-test cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp cd /<>/build/mpich/src/gromacs/compat/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/compat-test.dir/optional.cpp.o CMakeFiles/compat-test.dir/pointers.cpp.o CMakeFiles/compat-test.dir/string_view.cpp.o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [ 95%] Built target compat-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/mpich /<>/build/mpich/src/gromacs/mdrunutility/tests /<>/build/mpich/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /<>/build/mpich/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineparser.cpp cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /<>/src/gromacs/simd/tests/simd_memory.cpp cd /<>/build/mpich/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /<>/src/gromacs/commandline/tests/filenm.cpp make[4]: Leaving directory '/<>/build/mpich' [ 96%] Built target mdrunutility-test cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /<>/src/gromacs/commandline/tests/pargs.cpp cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /<>/src/gromacs/simd/tests/simd_integer.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /<>/src/gromacs/simd/tests/simd4.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd4_floatingpoint.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd4_vector_operations.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /<>/src/gromacs/simd/tests/simd4_math.cpp cd /<>/build/mpich/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o CMakeFiles/commandline-test.dir/filenm.cpp.o CMakeFiles/commandline-test.dir/pargs.cpp.o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /<>/src/gromacs/simd/tests/scalar.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /<>/src/gromacs/simd/tests/scalar_util.cpp make[4]: Leaving directory '/<>/build/mpich' [ 97%] Built target commandline-test cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /<>/src/gromacs/simd/tests/scalar_math.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o CMakeFiles/simd-test.dir/base.cpp.o CMakeFiles/simd-test.dir/simd.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd_math.cpp.o CMakeFiles/simd-test.dir/simd_memory.cpp.o CMakeFiles/simd-test.dir/simd_integer.cpp.o CMakeFiles/simd-test.dir/simd4.cpp.o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd4_math.cpp.o CMakeFiles/simd-test.dir/scalar.cpp.o CMakeFiles/simd-test.dir/scalar_util.cpp.o CMakeFiles/simd-test.dir/scalar_math.cpp.o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich' [100%] Built target simd-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<> /<>/build/mpich /<>/build/mpich /<>/build/mpich/CMakeFiles/tests.dir/DependInfo.cmake --color= Scanning dependencies of target tests make[4]: Leaving directory '/<>/build/mpich' /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/build make[4]: Entering directory '/<>/build/mpich' make[4]: Nothing to be done for 'CMakeFiles/tests.dir/build'. make[4]: Leaving directory '/<>/build/mpich' [100%] Built target tests make[3]: Leaving directory '/<>/build/mpich' /usr/bin/cmake -E cmake_progress_start /<>/build/mpich/CMakeFiles 0 make[2]: Leaving directory '/<>/build/mpich' make[1]: Leaving directory '/<>/build/mpich' (cd build/mpich; LD_LIBRARY_PATH=/<>/build/mpich/lib \ ctest -V || dpkg-architecture -i hurd-i386 || dpkg-architecture -i armhf ) UpdateCTestConfiguration from :/<>/build/mpich/DartConfiguration.tcl Parse Config file:/<>/build/mpich/DartConfiguration.tcl UpdateCTestConfiguration from :/<>/build/mpich/DartConfiguration.tcl Parse Config file:/<>/build/mpich/DartConfiguration.tcl Test project /<>/build/mpich Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: TestUtilsUnitTests 1: Test command: /<>/build/mpich/bin/testutils-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/TestUtilsUnitTests.xml" 1: Test timeout computed to be: 30 1: [==========] Running 59 tests from 5 test cases. 1: [----------] Global test environment set-up. 1: [----------] 10 tests from InteractiveTestHelperTest 1: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 1: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (1 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (1 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 1: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) 1: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) 1: 1: [----------] 34 tests from ReferenceDataTest 1: [ RUN ] ReferenceDataTest.HandlesSimpleData 1: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 1: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 1: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringBlockData 1: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesVectorData 1: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceData 1: [ OK ] ReferenceDataTest.HandlesSequenceData (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 1: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectData 1: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 1: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingData 1: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedData 1: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnys 1: [ OK ] ReferenceDataTest.HandlesAnys (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 1: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 1: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 1: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 1: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 1: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 1: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 1: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 1: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesReadingValues 1: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) 1: [----------] 34 tests from ReferenceDataTest (4 ms total) 1: 1: [----------] 7 tests from FloatingPointDifferenceTest 1: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues 1: [ OK ] FloatingPointDifferenceTest.HandlesEqualValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesFloatValues 1: [ OK ] FloatingPointDifferenceTest.HandlesFloatValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign 1: [ OK ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero 1: [ OK ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferences 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferences (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesNaN 1: [ OK ] FloatingPointDifferenceTest.HandlesNaN (0 ms) 1: [----------] 7 tests from FloatingPointDifferenceTest (0 ms total) 1: 1: [----------] 4 tests from FloatingPointToleranceTest 1: [ RUN ] FloatingPointToleranceTest.UlpTolerance 1: [ OK ] FloatingPointToleranceTest.UlpTolerance (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsUlp 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsUlp (0 ms) 1: [ RUN ] FloatingPointToleranceTest.DefaultFloatTolerance 1: [ OK ] FloatingPointToleranceTest.DefaultFloatTolerance (0 ms) 1: [----------] 4 tests from FloatingPointToleranceTest (0 ms total) 1: 1: [----------] 4 tests from XvgTests 1: [ RUN ] XvgTests.CreateFile 1: [ OK ] XvgTests.CreateFile (1 ms) 1: [ RUN ] XvgTests.CheckMissing 1: [ OK ] XvgTests.CheckMissing (0 ms) 1: [ RUN ] XvgTests.CheckExtra 1: [ OK ] XvgTests.CheckExtra (0 ms) 1: [ RUN ] XvgTests.ReadIncorrect 1: [ OK ] XvgTests.ReadIncorrect (0 ms) 1: [----------] 4 tests from XvgTests (1 ms total) 1: 1: [----------] Global test environment tear-down 1: [==========] 59 tests from 5 test cases ran. (8 ms total) 1: [ PASSED ] 59 tests. 1/31 Test #1: TestUtilsUnitTests ............... Passed 0.03 sec test 2 Start 2: TestUtilsMpiUnitTests 2: Test command: /usr/bin/mpiexec.mpich "-np" "2" "-host" "localhost" "/<>/build/mpich/bin/testutils-mpi-test" "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/TestUtilsMpiUnitTests.xml" 2: Test timeout computed to be: 30 2: [==========] Running 1 test from 1 test case. 2: [----------] Global test environment set-up. 2: [----------] 1 test from MpiSelfTest 2: [ RUN ] MpiSelfTest.Runs 2: [ OK ] MpiSelfTest.Runs (4 ms) 2: [----------] 1 test from MpiSelfTest (8 ms total) 2: 2: [----------] Global test environment tear-down 2: [==========] 1 test from 1 test case ran. (8 ms total) 2: [ PASSED ] 1 test. 2/31 Test #2: TestUtilsMpiUnitTests ............ Passed 0.06 sec test 3 Start 3: UtilityUnitTests 3: Test command: /<>/build/mpich/bin/utility-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/UtilityUnitTests.xml" 3: Test timeout computed to be: 30 3: [==========] Running 346 tests from 56 test cases. 3: [----------] Global test environment set-up. 3: [----------] 5 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.Move 3: [ OK ] AllocatorTest/0.Move (0 ms) 3: [ RUN ] AllocatorTest/0.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/0.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/0 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.Move 3: [ OK ] AllocatorTest/1.Move (0 ms) 3: [ RUN ] AllocatorTest/1.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/1.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/1 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/2, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.Move 3: [ OK ] AllocatorTest/2.Move (0 ms) 3: [ RUN ] AllocatorTest/2.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/2.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/2 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.Move 3: [ OK ] AllocatorTest/3.Move (0 ms) 3: [ RUN ] AllocatorTest/3.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/3.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/3 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/4, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.Move 3: [ OK ] AllocatorTest/4.Move (0 ms) 3: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/4 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.Move 3: [ OK ] AllocatorTest/5.Move (0 ms) 3: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/5 (2 ms total) 3: 3: [----------] 1 test from AllocatorUntypedTest 3: [ RUN ] AllocatorUntypedTest.Comparison 3: [ OK ] AllocatorUntypedTest.Comparison (0 ms) 3: [----------] 1 test from AllocatorUntypedTest (0 ms total) 3: 3: [----------] 1 test from EmptyArrayRefTest 3: [ RUN ] EmptyArrayRefTest.IsEmpty 3: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyArrayRefTest (0 ms total) 3: 3: [----------] 1 test from EmptyConstArrayRefTest 3: [ RUN ] EmptyConstArrayRefTest.IsEmpty 3: [ OK ] EmptyConstArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyConstArrayRefTest (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/0.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/0 (2 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/1 (2 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/2 (2 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/3.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/3 (2 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/4 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/5, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/5.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/5 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/6, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/6.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/6 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/7, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/7.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/7 (2 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/8, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/8.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/8 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/9, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/9.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/9 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/10 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/11, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/11.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/11 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/12, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/12.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/12 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/13, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/13.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/13 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/14 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/15 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/16 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/17 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/18, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/18.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/18 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/19, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/19.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/19 (1 ms total) 3: 3: [----------] 2 tests from CStringUtilityTest 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparison 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparison (0 ms) 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparisonInLength 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparisonInLength (0 ms) 3: [----------] 2 tests from CStringUtilityTest (0 ms total) 3: 3: [----------] 2 tests from DefaultInitializationAllocator 3: [ RUN ] DefaultInitializationAllocator.PerformsValueInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsValueInitialization (0 ms) 3: [ RUN ] DefaultInitializationAllocator.PerformsNoInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsNoInitialization (0 ms) 3: [----------] 2 tests from DefaultInitializationAllocator (0 ms total) 3: 3: [----------] 3 tests from EnumerationHelpersTest 3: [ RUN ] EnumerationHelpersTest.EnumerationWrapperWorks 3: [ OK ] EnumerationHelpersTest.EnumerationWrapperWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.EnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.EnumerationArrayWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks (0 ms) 3: [----------] 3 tests from EnumerationHelpersTest (0 ms total) 3: 3: [----------] 9 tests from FixedCapacityVectorTest 3: [ RUN ] FixedCapacityVectorTest.IsEmpty 3: [ OK ] FixedCapacityVectorTest.IsEmpty (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PushWorks 3: [ OK ] FixedCapacityVectorTest.PushWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PopWorks 3: [ OK ] FixedCapacityVectorTest.PopWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ClearWorks 3: [ OK ] FixedCapacityVectorTest.ClearWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 3: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.AtThrows 3: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) 3: [ RUN ] FixedCapacityVectorTest.IteratorWorks 3: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 3: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 3: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) 3: [----------] 9 tests from FixedCapacityVectorTest (1 ms total) 3: 3: [----------] 5 tests from InMemorySerializerTest 3: [ RUN ] InMemorySerializerTest.Roundtrip 3: [ OK ] InMemorySerializerTest.Roundtrip (0 ms) 3: [ RUN ] InMemorySerializerTest.RoundtripWithEndianessSwap 3: [ OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SerializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.SerializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.DeserializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SizeIsCorrect 3: [ OK ] InMemorySerializerTest.SizeIsCorrect (0 ms) 3: [----------] 5 tests from InMemorySerializerTest (1 ms total) 3: 3: [----------] 4 tests from KeyValueTreeSerializerTest 3: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 3: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 3: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) 3: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) 3: 3: [----------] 6 tests from TreeValueTransformTest 3: [ RUN ] TreeValueTransformTest.SimpleTransforms 3: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 3: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (1 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 3: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromString 3: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 3: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 3: [ RUN ] TreeValueTransformTest.ScopedTransformRules 3: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 3: [----------] 6 tests from TreeValueTransformTest (1 ms total) 3: 3: [----------] 1 test from TreeValueTransformErrorTest 3: [ RUN ] TreeValueTransformErrorTest.ConversionError 3: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) 3: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 3: 3: [----------] 7 tests from LoggerTest 3: [ RUN ] LoggerTest.EmptyLoggerWorks 3: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToStream 3: [ OK ] LoggerTest.LogsToStream (1 ms) 3: [ RUN ] LoggerTest.LogsToFile 3: [ OK ] LoggerTest.LogsToFile (0 ms) 3: [ RUN ] LoggerTest.LevelFilteringWorks 3: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleStreams 3: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleFiles 3: [ OK ] LoggerTest.LogsToMultipleFiles (1 ms) 3: [ RUN ] LoggerTest.LogsToStreamAndFile 3: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) 3: [----------] 7 tests from LoggerTest (2 ms total) 3: 3: [----------] 4 tests from MutexBasicTest 3: [ RUN ] MutexBasicTest.CanBeMade 3: [ OK ] MutexBasicTest.CanBeMade (0 ms) 3: [ RUN ] MutexBasicTest.CanBeLocked 3: [ OK ] MutexBasicTest.CanBeLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeTryLocked 3: [ OK ] MutexBasicTest.CanBeTryLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeUsedInLockGuard 3: [ OK ] MutexBasicTest.CanBeUsedInLockGuard (0 ms) 3: [----------] 4 tests from MutexBasicTest (0 ms total) 3: 3: [----------] 3 tests from MutexTaskTest 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithLock 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithLock (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread (0 ms) 3: [----------] 3 tests from MutexTaskTest (1 ms total) 3: 3: [----------] 2 tests from PathTest 3: [ RUN ] PathTest.StripSourcePrefixWorks 3: [ OK ] PathTest.StripSourcePrefixWorks (0 ms) 3: [ RUN ] PathTest.SearchOperationsWork 3: [ OK ] PathTest.SearchOperationsWork (0 ms) 3: [----------] 2 tests from PathTest (0 ms total) 3: 3: [----------] 2 tests from PhysicalNodeCommunicatorTest 3: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 3: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 3: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 3: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 3: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 3: 3: [----------] 9 tests from StringUtilityTest 3: [ RUN ] StringUtilityTest.StartsWith 3: [ OK ] StringUtilityTest.StartsWith (0 ms) 3: [ RUN ] StringUtilityTest.EndsWith 3: [ OK ] StringUtilityTest.EndsWith (0 ms) 3: [ RUN ] StringUtilityTest.StripSuffixIfPresent 3: [ OK ] StringUtilityTest.StripSuffixIfPresent (0 ms) 3: [ RUN ] StringUtilityTest.StripString 3: [ OK ] StringUtilityTest.StripString (0 ms) 3: [ RUN ] StringUtilityTest.SplitString 3: [ OK ] StringUtilityTest.SplitString (0 ms) 3: [ RUN ] StringUtilityTest.SplitDelimitedString 3: [ OK ] StringUtilityTest.SplitDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.SplitAndTrimDelimitedString 3: [ OK ] StringUtilityTest.SplitAndTrimDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitive 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitiveInLength 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms) 3: [----------] 9 tests from StringUtilityTest (1 ms total) 3: 3: [----------] 2 tests from FormatStringTest 3: [ RUN ] FormatStringTest.HandlesBasicFormatting 3: [ OK ] FormatStringTest.HandlesBasicFormatting (0 ms) 3: [ RUN ] FormatStringTest.HandlesLongStrings 3: [ OK ] FormatStringTest.HandlesLongStrings (0 ms) 3: [----------] 2 tests from FormatStringTest (0 ms total) 3: 3: [----------] 1 test from StringFormatterTest 3: [ RUN ] StringFormatterTest.HandlesBasicFormatting 3: [ OK ] StringFormatterTest.HandlesBasicFormatting (0 ms) 3: [----------] 1 test from StringFormatterTest (0 ms total) 3: 3: [----------] 1 test from formatAndJoinTest 3: [ RUN ] formatAndJoinTest.Works 3: [ OK ] formatAndJoinTest.Works (0 ms) 3: [----------] 1 test from formatAndJoinTest (1 ms total) 3: 3: [----------] 1 test from JoinStringsTest 3: [ RUN ] JoinStringsTest.Works 3: [ OK ] JoinStringsTest.Works (0 ms) 3: [----------] 1 test from JoinStringsTest (0 ms total) 3: 3: [----------] 6 tests from ReplaceAllTest 3: [ RUN ] ReplaceAllTest.HandlesEmptyStrings 3: [ OK ] ReplaceAllTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesNoMatches 3: [ OK ] ReplaceAllTest.HandlesNoMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMatchesAtEnds 3: [ OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMultipleMatches 3: [ OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesWordBoundaries 3: [ OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesPossibleRecursiveMatches 3: [ OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms) 3: [----------] 6 tests from ReplaceAllTest (0 ms total) 3: 3: [----------] 10 tests from TextLineWrapperTest 3: [ RUN ] TextLineWrapperTest.HandlesEmptyStrings 3: [ OK ] TextLineWrapperTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingWhitespace 3: [ OK ] TextLineWrapperTest.HandlesTrailingWhitespace (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 3: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectly 3: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndent 3: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 3: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 3: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 3: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) 3: [----------] 10 tests from TextLineWrapperTest (1 ms total) 3: 3: [----------] 6 tests from TextWriterTest 3: [ RUN ] TextWriterTest.WritesLines 3: [ OK ] TextWriterTest.WritesLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInParts 3: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 3: [ RUN ] TextWriterTest.WritesWrappedLines 3: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 3: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 3: [ RUN ] TextWriterTest.TracksNewlines 3: [ OK ] TextWriterTest.TracksNewlines (0 ms) 3: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 3: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) 3: [----------] 6 tests from TextWriterTest (1 ms total) 3: 3: [----------] 1 test from TypeTraitsTest 3: [ RUN ] TypeTraitsTest.IsIntegralConstant 3: [ OK ] TypeTraitsTest.IsIntegralConstant (0 ms) 3: [----------] 1 test from TypeTraitsTest (0 ms total) 3: 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitBit/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Union/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Union/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.ToHex/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.ToHex/0 (0 ms) 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 (0 ms total) 3: 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 (1 ms total) 3: 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 (1 ms total) 3: 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 (0 ms) 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest (1 ms total) 3: 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (1 ms) 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (1 ms total) 3: 3: [----------] Global test environment tear-down 3: [==========] 346 tests from 56 test cases ran. (49 ms total) 3: [ PASSED ] 346 tests. 3/31 Test #3: UtilityUnitTests ................. Passed 0.06 sec test 4 Start 4: UtilityMpiUnitTests 4: Test command: /usr/bin/mpiexec.mpich "-np" "4" "-host" "localhost" "/<>/build/mpich/bin/utility-mpi-test" "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/UtilityMpiUnitTests.xml" 4: Test timeout computed to be: 30 4: [==========] Running 2 tests from 1 test case. 4: [----------] Global test environment set-up. 4: [----------] 2 tests from PhysicalNodeCommunicatorTest 4: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 4: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (3 ms) 4: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 4: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 4: [----------] 2 tests from PhysicalNodeCommunicatorTest (3 ms total) 4: 4: [----------] Global test environment tear-down 4: [==========] 2 tests from 1 test case ran. (3 ms total) 4: [ PASSED ] 2 tests. 4/31 Test #4: UtilityMpiUnitTests .............. Passed 0.08 sec test 5 Start 5: MdlibUnitTest 5: Test command: /<>/build/mpich/bin/mdlib-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/MdlibUnitTest.xml" 5: Test timeout computed to be: 30 5: [==========] Running 149 tests from 11 test cases. 5: [----------] Global test environment set-up. 5: [----------] 1 test from VerletBufferConstraintTest 5: [ RUN ] VerletBufferConstraintTest.EqualMasses 5: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) 5: [----------] 1 test from VerletBufferConstraintTest (0 ms total) 5: 5: [----------] 2 tests from PrEbinTest 5: [ RUN ] PrEbinTest.HandlesAverages 5: [ OK ] PrEbinTest.HandlesAverages (0 ms) 5: [ RUN ] PrEbinTest.HandlesEmptyAverages 5: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) 5: [----------] 2 tests from PrEbinTest (1 ms total) 5: 5: [----------] 4 tests from ShakeTest 5: [ RUN ] ShakeTest.ConstrainsOneBond 5: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 5: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 5: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 5: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 5: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) 5: [----------] 4 tests from ShakeTest (0 ms total) 5: 5: [----------] 1 test from NullSignalTest 5: [ RUN ] NullSignalTest.NullSignallerWorks 5: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) 5: [----------] 1 test from NullSignalTest (0 ms total) 5: 5: [----------] 7 tests from SignalTest 5: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace 5: [ OK ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace (0 ms) 5: [----------] 7 tests from SignalTest (1 ms total) 5: 5: [----------] 9 tests from UpdateGroups 5: [ RUN ] UpdateGroups.ethaneUA 5: [ OK ] UpdateGroups.ethaneUA (0 ms) 5: [ RUN ] UpdateGroups.methane 5: [ OK ] UpdateGroups.methane (0 ms) 5: [ RUN ] UpdateGroups.ethane 5: [ OK ] UpdateGroups.ethane (0 ms) 5: [ RUN ] UpdateGroups.butaneUA 5: [ OK ] UpdateGroups.butaneUA (0 ms) 5: [ RUN ] UpdateGroups.waterThreeSite 5: [ OK ] UpdateGroups.waterThreeSite (0 ms) 5: [ RUN ] UpdateGroups.waterFourSite 5: [ OK ] UpdateGroups.waterFourSite (0 ms) 5: [ RUN ] UpdateGroups.fourAtomsWithSettle 5: [ OK ] UpdateGroups.fourAtomsWithSettle (0 ms) 5: [ RUN ] UpdateGroups.waterFlexAngle 5: [ OK ] UpdateGroups.waterFlexAngle (0 ms) 5: [ RUN ] UpdateGroups.twoMoltypes 5: [ OK ] UpdateGroups.twoMoltypes (0 ms) 5: [----------] 9 tests from UpdateGroups (1 ms total) 5: 5: [----------] 1 test from UpdateGroupsCog 5: [ RUN ] UpdateGroupsCog.ComputesCogs 5: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) 5: [----------] 1 test from UpdateGroupsCog (1 ms total) 5: 5: [----------] 84 tests from WithParameters/ConstraintsTest 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/0 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/1 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/2 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/3 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 (0 ms) 5: [----------] 84 tests from WithParameters/ConstraintsTest (7 ms total) 5: 5: [----------] 11 tests from WithParameters/EnergyOutputTest 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 5: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file 5: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (5 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 5: Opened /<>/build/mpich/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) 5: [----------] 11 tests from WithParameters/EnergyOutputTest (19 ms total) 5: 5: [----------] 16 tests from WithParameters/LeapFrogTest 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (4 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) 5: [----------] 16 tests from WithParameters/LeapFrogTest (15 ms total) 5: 5: [----------] 13 tests from WithParameters/SettleTest 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) 5: [----------] 13 tests from WithParameters/SettleTest (8 ms total) 5: 5: [----------] Global test environment tear-down 5: [==========] 149 tests from 11 test cases ran. (55 ms total) 5: [ PASSED ] 149 tests. 5/31 Test #5: MdlibUnitTest .................... Passed 0.07 sec test 6 Start 6: AppliedForcesUnitTest 6: Test command: /<>/build/mpich/bin/applied_forces-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/AppliedForcesUnitTest.xml" 6: Test timeout computed to be: 30 6: [==========] Running 20 tests from 4 test cases. 6: [----------] Global test environment set-up. 6: [----------] 2 tests from DensityFittingTest 6: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 6: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (1 ms) 6: [ RUN ] DensityFittingTest.SingleAtom 6: [ OK ] DensityFittingTest.SingleAtom (0 ms) 6: [----------] 2 tests from DensityFittingTest (1 ms total) 6: 6: [----------] 8 tests from DensityFittingOptionsTest 6: [ RUN ] DensityFittingOptionsTest.DefaultParameters 6: [ OK ] DensityFittingOptionsTest.DefaultParameters (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OptionSetsActive 6: [ OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive 6: [ OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 6: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup 6: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 6: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 6: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 6: [ RUN ] DensityFittingOptionsTest.KvtToInternal 6: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 6: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 6: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) 6: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 6: 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest 6: [ RUN ] DensityFittingAmplitudeLookupTest.Unity 6: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 6: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Masses 6: [ OK ] DensityFittingAmplitudeLookupTest.Masses (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyConstruct (1 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest (1 ms total) 6: 6: [----------] 3 tests from ElectricFieldTest 6: [ RUN ] ElectricFieldTest.Static 6: [ OK ] ElectricFieldTest.Static (0 ms) 6: [ RUN ] ElectricFieldTest.Oscillating 6: [ OK ] ElectricFieldTest.Oscillating (0 ms) 6: [ RUN ] ElectricFieldTest.Pulsed 6: [ OK ] ElectricFieldTest.Pulsed (0 ms) 6: [----------] 3 tests from ElectricFieldTest (0 ms total) 6: 6: [----------] Global test environment tear-down 6: [==========] 20 tests from 4 test cases ran. (3 ms total) 6: [ PASSED ] 20 tests. 6/31 Test #6: AppliedForcesUnitTest ............ Passed 0.01 sec test 7 Start 7: ListedForcesTest 7: Test command: /<>/build/mpich/bin/listed_forces-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/ListedForcesTest.xml" 7: Test timeout computed to be: 30 7: [==========] Running 315 tests from 5 test cases. 7: [----------] Global test environment set-up. 7: [----------] 72 tests from Bond/ListedForcesTest 7: [ RUN ] Bond/ListedForcesTest.Ifunc/0 7: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/1 7: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/2 7: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/3 7: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/4 7: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/5 7: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/6 7: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/7 7: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/8 7: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/9 7: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/10 7: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/11 7: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/12 7: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/13 7: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/14 7: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/15 7: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/16 7: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/17 7: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/18 7: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/19 7: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/20 7: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/21 7: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/22 7: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/23 7: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/24 7: [ OK ] Bond/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/25 7: [ OK ] Bond/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/26 7: [ OK ] Bond/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/27 7: [ OK ] Bond/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/28 7: [ OK ] Bond/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/29 7: [ OK ] Bond/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/30 7: [ OK ] Bond/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/31 7: [ OK ] Bond/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/32 7: [ OK ] Bond/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/33 7: [ OK ] Bond/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/34 7: [ OK ] Bond/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/35 7: [ OK ] Bond/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/36 7: [ OK ] Bond/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/37 7: [ OK ] Bond/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/38 7: [ OK ] Bond/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/39 7: [ OK ] Bond/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/40 7: [ OK ] Bond/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/41 7: [ OK ] Bond/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/42 7: [ OK ] Bond/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/43 7: [ OK ] Bond/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/44 7: [ OK ] Bond/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/45 7: [ OK ] Bond/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/46 7: [ OK ] Bond/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/47 7: [ OK ] Bond/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/48 7: [ OK ] Bond/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/49 7: [ OK ] Bond/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/50 7: [ OK ] Bond/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/51 7: [ OK ] Bond/ListedForcesTest.Ifunc/51 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/52 7: [ OK ] Bond/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/53 7: [ OK ] Bond/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/54 7: [ OK ] Bond/ListedForcesTest.Ifunc/54 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/55 7: [ OK ] Bond/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/56 7: [ OK ] Bond/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/57 7: [ OK ] Bond/ListedForcesTest.Ifunc/57 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/58 7: [ OK ] Bond/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/59 7: [ OK ] Bond/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/60 7: [ OK ] Bond/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/61 7: [ OK ] Bond/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/62 7: [ OK ] Bond/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/63 7: [ OK ] Bond/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/64 7: [ OK ] Bond/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/65 7: [ OK ] Bond/ListedForcesTest.Ifunc/65 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/66 7: [ OK ] Bond/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/67 7: [ OK ] Bond/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/68 7: [ OK ] Bond/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/69 7: [ OK ] Bond/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/70 7: [ OK ] Bond/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/71 7: [ OK ] Bond/ListedForcesTest.Ifunc/71 (0 ms) 7: [----------] 72 tests from Bond/ListedForcesTest (11 ms total) 7: 7: [----------] 99 tests from Angle/ListedForcesTest 7: [ RUN ] Angle/ListedForcesTest.Ifunc/0 7: [ OK ] Angle/ListedForcesTest.Ifunc/0 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/1 7: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/2 7: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/3 7: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/4 7: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/5 7: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/6 7: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/7 7: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/8 7: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/9 7: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/10 7: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/11 7: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/12 7: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/13 7: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/14 7: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/15 7: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/16 7: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/17 7: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/18 7: [ OK ] Angle/ListedForcesTest.Ifunc/18 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/19 7: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/20 7: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/21 7: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/22 7: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/23 7: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/24 7: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/25 7: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/26 7: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/27 7: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/28 7: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/29 7: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/30 7: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/31 7: [ OK ] Angle/ListedForcesTest.Ifunc/31 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/32 7: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/33 7: [ OK ] Angle/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/34 7: [ OK ] Angle/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/35 7: [ OK ] Angle/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/36 7: [ OK ] Angle/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/37 7: [ OK ] Angle/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/38 7: [ OK ] Angle/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/39 7: [ OK ] Angle/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/40 7: [ OK ] Angle/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/41 7: [ OK ] Angle/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/42 7: [ OK ] Angle/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/43 7: [ OK ] Angle/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/44 7: [ OK ] Angle/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/45 7: [ OK ] Angle/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/46 7: [ OK ] Angle/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/47 7: [ OK ] Angle/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/48 7: [ OK ] Angle/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/49 7: [ OK ] Angle/ListedForcesTest.Ifunc/49 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/50 7: [ OK ] Angle/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/51 7: [ OK ] Angle/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/52 7: [ OK ] Angle/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/53 7: [ OK ] Angle/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/54 7: [ OK ] Angle/ListedForcesTest.Ifunc/54 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/55 7: [ OK ] Angle/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/56 7: [ OK ] Angle/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/57 7: [ OK ] Angle/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/58 7: [ OK ] Angle/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/59 7: [ OK ] Angle/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/60 7: [ OK ] Angle/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/61 7: [ OK ] Angle/ListedForcesTest.Ifunc/61 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/62 7: [ OK ] Angle/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/63 7: [ OK ] Angle/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/64 7: [ OK ] Angle/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/65 7: [ OK ] Angle/ListedForcesTest.Ifunc/65 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/66 7: [ OK ] Angle/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/67 7: [ OK ] Angle/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/68 7: [ OK ] Angle/ListedForcesTest.Ifunc/68 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/69 7: [ OK ] Angle/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/70 7: [ OK ] Angle/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/71 7: [ OK ] Angle/ListedForcesTest.Ifunc/71 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/72 7: [ OK ] Angle/ListedForcesTest.Ifunc/72 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/73 7: [ OK ] Angle/ListedForcesTest.Ifunc/73 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/74 7: [ OK ] Angle/ListedForcesTest.Ifunc/74 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/75 7: [ OK ] Angle/ListedForcesTest.Ifunc/75 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/76 7: [ OK ] Angle/ListedForcesTest.Ifunc/76 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/77 7: [ OK ] Angle/ListedForcesTest.Ifunc/77 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/78 7: [ OK ] Angle/ListedForcesTest.Ifunc/78 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/79 7: [ OK ] Angle/ListedForcesTest.Ifunc/79 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/80 7: [ OK ] Angle/ListedForcesTest.Ifunc/80 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/81 7: [ OK ] Angle/ListedForcesTest.Ifunc/81 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/82 7: [ OK ] Angle/ListedForcesTest.Ifunc/82 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/83 7: [ OK ] Angle/ListedForcesTest.Ifunc/83 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/84 7: [ OK ] Angle/ListedForcesTest.Ifunc/84 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/85 7: [ OK ] Angle/ListedForcesTest.Ifunc/85 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/86 7: [ OK ] Angle/ListedForcesTest.Ifunc/86 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/87 7: [ OK ] Angle/ListedForcesTest.Ifunc/87 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/88 7: [ OK ] Angle/ListedForcesTest.Ifunc/88 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/89 7: [ OK ] Angle/ListedForcesTest.Ifunc/89 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/90 7: [ OK ] Angle/ListedForcesTest.Ifunc/90 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/91 7: [ OK ] Angle/ListedForcesTest.Ifunc/91 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/92 7: [ OK ] Angle/ListedForcesTest.Ifunc/92 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/93 7: [ OK ] Angle/ListedForcesTest.Ifunc/93 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/94 7: [ OK ] Angle/ListedForcesTest.Ifunc/94 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/95 7: [ OK ] Angle/ListedForcesTest.Ifunc/95 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/96 7: [ OK ] Angle/ListedForcesTest.Ifunc/96 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/97 7: [ OK ] Angle/ListedForcesTest.Ifunc/97 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/98 7: [ OK ] Angle/ListedForcesTest.Ifunc/98 (0 ms) 7: [----------] 99 tests from Angle/ListedForcesTest (16 ms total) 7: 7: [----------] 54 tests from Dihedral/ListedForcesTest 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/18 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/19 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/20 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/21 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/22 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/23 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/24 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/25 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/26 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/27 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/28 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/29 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/30 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/30 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/31 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/32 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/33 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/34 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/35 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/35 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/36 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/37 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/38 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/39 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/40 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/40 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/41 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/42 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/43 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/44 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/45 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/45 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/46 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/47 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/48 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/49 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/50 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/51 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/52 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/53 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Dihedral/ListedForcesTest (10 ms total) 7: 7: [----------] 36 tests from Polarize/ListedForcesTest 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 7: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 7: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 7: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 7: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 7: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 7: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 7: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 7: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 7: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 7: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 7: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 7: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/12 7: [ OK ] Polarize/ListedForcesTest.Ifunc/12 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/13 7: [ OK ] Polarize/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/14 7: [ OK ] Polarize/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/15 7: [ OK ] Polarize/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/16 7: [ OK ] Polarize/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/17 7: [ OK ] Polarize/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/18 7: [ OK ] Polarize/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/19 7: [ OK ] Polarize/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/20 7: [ OK ] Polarize/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/21 7: [ OK ] Polarize/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/22 7: [ OK ] Polarize/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/23 7: [ OK ] Polarize/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/24 7: [ OK ] Polarize/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/25 7: [ OK ] Polarize/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/26 7: [ OK ] Polarize/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/27 7: [ OK ] Polarize/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/28 7: [ OK ] Polarize/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/29 7: [ OK ] Polarize/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/30 7: [ OK ] Polarize/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/31 7: [ OK ] Polarize/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/32 7: [ OK ] Polarize/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/33 7: [ OK ] Polarize/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/34 7: [ OK ] Polarize/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/35 7: [ OK ] Polarize/ListedForcesTest.Ifunc/35 (0 ms) 7: [----------] 36 tests from Polarize/ListedForcesTest (5 ms total) 7: 7: [----------] 54 tests from Restraints/ListedForcesTest 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 7: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 7: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 7: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 7: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 7: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 7: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 7: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 7: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 7: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 7: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 7: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 7: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 7: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 7: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 7: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 7: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 7: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 7: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/18 7: [ OK ] Restraints/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/19 7: [ OK ] Restraints/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/20 7: [ OK ] Restraints/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/21 7: [ OK ] Restraints/ListedForcesTest.Ifunc/21 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/22 7: [ OK ] Restraints/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/23 7: [ OK ] Restraints/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/24 7: [ OK ] Restraints/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/25 7: [ OK ] Restraints/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/26 7: [ OK ] Restraints/ListedForcesTest.Ifunc/26 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/27 7: [ OK ] Restraints/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/28 7: [ OK ] Restraints/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/29 7: [ OK ] Restraints/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/30 7: [ OK ] Restraints/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/31 7: [ OK ] Restraints/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/32 7: [ OK ] Restraints/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/33 7: [ OK ] Restraints/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/34 7: [ OK ] Restraints/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/35 7: [ OK ] Restraints/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/36 7: [ OK ] Restraints/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/37 7: [ OK ] Restraints/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/38 7: [ OK ] Restraints/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/39 7: [ OK ] Restraints/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/40 7: [ OK ] Restraints/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/41 7: [ OK ] Restraints/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/42 7: [ OK ] Restraints/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/43 7: [ OK ] Restraints/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/44 7: [ OK ] Restraints/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/45 7: [ OK ] Restraints/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/46 7: [ OK ] Restraints/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/47 7: [ OK ] Restraints/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/48 7: [ OK ] Restraints/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/49 7: [ OK ] Restraints/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/50 7: [ OK ] Restraints/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/51 7: [ OK ] Restraints/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/52 7: [ OK ] Restraints/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/53 7: [ OK ] Restraints/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Restraints/ListedForcesTest (9 ms total) 7: 7: [----------] Global test environment tear-down 7: [==========] 315 tests from 5 test cases ran. (51 ms total) 7: [ PASSED ] 315 tests. 7/31 Test #7: ListedForcesTest ................. Passed 0.07 sec test 8 Start 8: CommandLineUnitTests 8: Test command: /<>/build/mpich/bin/commandline-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/CommandLineUnitTests.xml" 8: Test timeout computed to be: 30 8: [==========] Running 59 tests from 7 test cases. 8: [----------] Global test environment set-up. 8: [----------] 3 tests from CommandLineHelpModuleTest 8: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 8: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 8: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 8: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 8: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 8: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) 8: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 8: 8: [----------] 7 tests from CommandLineHelpWriterTest 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 8: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (1 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 8: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 8: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) 8: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 8: 8: [----------] 6 tests from CommandLineModuleManagerTest 8: [ RUN ] CommandLineModuleManagerTest.RunsModule 8: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (1 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 8: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) 8: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total) 8: 8: [----------] 13 tests from CommandLineParserTest 8: [ RUN ] CommandLineParserTest.HandlesSingleValues 8: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument 8: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 8: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesString 8: [ OK ] CommandLineParserTest.HandlesString (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues 8: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 8: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers 8: [ OK ] CommandLineParserTest.HandlesOptionsStartingWithNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesSkipUnknown 8: [ OK ] CommandLineParserTest.HandlesSkipUnknown (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsPositionalArgumentsByDefault 8: [ OK ] CommandLineParserTest.RejectsPositionalArgumentsByDefault (0 ms) 8: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 8: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 8: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 8: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) 8: [----------] 13 tests from CommandLineParserTest (1 ms total) 8: 8: [----------] 6 tests from CommandLineProgramContextTest 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromPath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (1 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) 8: [----------] 6 tests from CommandLineProgramContextTest (1 ms total) 8: 8: [----------] 3 tests from OutputNamesTest 8: [ RUN ] OutputNamesTest.CanBeSuffixed 8: [ OK ] OutputNamesTest.CanBeSuffixed (0 ms) 8: [ RUN ] OutputNamesTest.HasSuffixFromNoAppend 8: [ OK ] OutputNamesTest.HasSuffixFromNoAppend (0 ms) 8: [ RUN ] OutputNamesTest.CanHavePartNumberAdded 8: [ OK ] OutputNamesTest.CanHavePartNumberAdded (0 ms) 8: [----------] 3 tests from OutputNamesTest (0 ms total) 8: 8: [----------] 21 tests from ParseCommonArgsTest 8: [ RUN ] ParseCommonArgsTest.ParsesIntegerArgs 8: [ OK ] ParseCommonArgsTest.ParsesIntegerArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesInt64Args 8: [ OK ] ParseCommonArgsTest.ParsesInt64Args (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesRealArgs 8: [ OK ] ParseCommonArgsTest.ParsesRealArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesStringArgs 8: [ OK ] ParseCommonArgsTest.ParsesStringArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 8: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 8: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesEnumArgs 8: [ OK ] ParseCommonArgsTest.ParsesEnumArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgs 8: [ OK ] ParseCommonArgsTest.ParsesFileArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaults 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension 8: [ OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 8: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles 8: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (1 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 8: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 8: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 8: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) 8: [----------] 21 tests from ParseCommonArgsTest (3 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 59 tests from 7 test cases ran. (8 ms total) 8: [ PASSED ] 59 tests. 8/31 Test #8: CommandLineUnitTests ............. Passed 0.02 sec test 9 Start 9: DomDecTests 9: Test command: /<>/build/mpich/bin/domdec-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/DomDecTests.xml" 9: Test timeout computed to be: 30 9: [==========] Running 9 tests from 2 test cases. 9: [----------] Global test environment set-up. 9: [----------] 7 tests from HashedMap 9: [ RUN ] HashedMap.InsertsFinds 9: [ OK ] HashedMap.InsertsFinds (0 ms) 9: [ RUN ] HashedMap.NegativeKeysWork 9: [ OK ] HashedMap.NegativeKeysWork (0 ms) 9: [ RUN ] HashedMap.InsertsErases 9: [ OK ] HashedMap.InsertsErases (0 ms) 9: [ RUN ] HashedMap.InsertsOrAssigns 9: [ OK ] HashedMap.InsertsOrAssigns (0 ms) 9: [ RUN ] HashedMap.Clears 9: [ OK ] HashedMap.Clears (0 ms) 9: [ RUN ] HashedMap.LinkedEntries 9: [ OK ] HashedMap.LinkedEntries (0 ms) 9: [ RUN ] HashedMap.ResizesTable 9: [ OK ] HashedMap.ResizesTable (0 ms) 9: [----------] 7 tests from HashedMap (0 ms total) 9: 9: [----------] 2 tests from LocalAtomSetManager 9: [ RUN ] LocalAtomSetManager.CanAddEmptyLocalAtomSet 9: [ OK ] LocalAtomSetManager.CanAddEmptyLocalAtomSet (0 ms) 9: [ RUN ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices 9: [ OK ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices (0 ms) 9: [----------] 2 tests from LocalAtomSetManager (0 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 9 tests from 2 test cases ran. (1 ms total) 9: [ PASSED ] 9 tests. 9/31 Test #9: DomDecTests ...................... Passed 0.01 sec test 10 Start 10: EwaldUnitTests 10: Test command: /<>/build/mpich/bin/ewald-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/EwaldUnitTests.xml" 10: Test timeout computed to be: 30 10: [==========] Running 257 tests from 10 test cases. 10: [----------] Global test environment set-up. 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (1 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) 10: 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (2 ms) 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (30 ms total) 10: 10: [----------] 144 tests from SaneInput/PmeGatherTest 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/9 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/11 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/15 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/16 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/16 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/17 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/17 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/18 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/18 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/19 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/19 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/20 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/20 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/21 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/21 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/22 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/22 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/23 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/23 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/24 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/24 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/25 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/25 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/26 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/26 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/27 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/27 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/28 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/28 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/29 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/29 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/30 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/30 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/31 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/31 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/32 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/32 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/33 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/33 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/34 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/34 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/35 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/35 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/36 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/36 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/37 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/37 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/38 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/38 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/39 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/39 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/40 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/40 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/41 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/41 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/42 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/42 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/43 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/43 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/44 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/44 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/45 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/45 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/46 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/46 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/47 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/47 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/48 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/48 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/49 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/49 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/50 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/50 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/51 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/51 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/52 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/52 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/53 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/53 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/54 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/54 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/55 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/55 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/56 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/56 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/57 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/57 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/58 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/58 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/59 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/59 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/60 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/60 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/61 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/61 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/62 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/62 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/63 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/63 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/64 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/64 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/65 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/65 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/66 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/66 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/67 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/67 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/68 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/68 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/69 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/69 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/70 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/70 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/71 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/71 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/72 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/72 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/73 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/73 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/74 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/74 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/75 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/75 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/76 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/76 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/77 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/77 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/78 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/78 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/79 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/79 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/80 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/80 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/81 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/81 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/82 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/82 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/83 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/83 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/84 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/84 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/85 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/85 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/86 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/86 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/87 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/87 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/88 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/88 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/89 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/89 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/90 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/90 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/91 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/91 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/92 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/92 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/93 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/93 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/94 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/94 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/95 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/95 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/96 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/96 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/97 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/97 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/98 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/98 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/99 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/99 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/100 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/100 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/101 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/101 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/102 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/102 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/103 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/103 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/104 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/104 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/105 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/105 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/106 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/106 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/107 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/107 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/108 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/108 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/109 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/109 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/110 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/110 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/111 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/111 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/112 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/112 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/113 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/113 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/114 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/114 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/115 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/115 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/116 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/116 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/117 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/117 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/118 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/118 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/119 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/119 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/120 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/120 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/121 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/121 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/122 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/122 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/123 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/123 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/124 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/124 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/125 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/125 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/126 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/126 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/127 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/127 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/128 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/128 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/129 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/129 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/130 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/130 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/131 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/131 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/132 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/132 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/133 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/133 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/134 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/134 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/135 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/135 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/136 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/136 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/137 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/137 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/138 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/138 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/139 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/139 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/140 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/140 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/141 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/141 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/142 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/142 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/143 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/143 (0 ms) 10: [----------] 144 tests from SaneInput/PmeGatherTest (45 ms total) 10: 10: [----------] 16 tests from SaneInput/PmeSolveTest 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/12 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/13 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/15 (1 ms) 10: [----------] 16 tests from SaneInput/PmeSolveTest (12 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest (4 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest (6 ms total) 10: 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 (1 ms) 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest (11 ms total) 10: 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 (2 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 (1 ms) 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest (11 ms total) 10: 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 (2 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 (2 ms) 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest (13 ms total) 10: 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 (4 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 (3 ms) 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest (33 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 257 tests from 10 test cases ran. (176 ms total) 10: [ PASSED ] 257 tests. 10/31 Test #10: EwaldUnitTests ................... Passed 0.20 sec test 11 Start 11: FFTUnitTests 11: Test command: /<>/build/mpich/bin/fft-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/FFTUnitTests.xml" 11: Test timeout computed to be: 30 11: [==========] Running 14 tests from 4 test cases. 11: [----------] Global test environment set-up. 11: [----------] 2 tests from ManyFFTTest 11: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 11: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (15 ms) 11: [----------] 2 tests from ManyFFTTest (19 ms total) 11: 11: [----------] 1 test from FFTTest 11: [ RUN ] FFTTest.Real2DLength18_15Test 11: [ OK ] FFTTest.Real2DLength18_15Test (4 ms) 11: [----------] 1 test from FFTTest (4 ms total) 11: 11: [----------] 1 test from FFFTest3D 11: [ RUN ] FFFTest3D.Real5_6_9 11: [ OK ] FFFTest3D.Real5_6_9 (1 ms) 11: [----------] 1 test from FFFTest3D (1 ms total) 11: 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (8 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (12 ms) 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (27 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 14 tests from 4 test cases ran. (53 ms total) 11: [ PASSED ] 14 tests. 11/31 Test #11: FFTUnitTests ..................... Passed 0.06 sec test 12 Start 12: GpuUtilsUnitTests 12: Test command: /<>/build/mpich/bin/gpu_utils-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/GpuUtilsUnitTests.xml" 12: Test timeout computed to be: 30 12: [==========] Running 62 tests from 20 test cases. 12: [----------] Global test environment set-up. 12: [----------] 2 tests from ClfftInitializer 12: [ RUN ] ClfftInitializer.SingleInitializationWorks 12: [ OK ] ClfftInitializer.SingleInitializationWorks (0 ms) 12: [ RUN ] ClfftInitializer.TwoInitializationsWork 12: [ OK ] ClfftInitializer.TwoInitializationsWork (0 ms) 12: [----------] 2 tests from ClfftInitializer (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/0, where TypeParam = int 12: [ RUN ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/0.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/0.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/1, where TypeParam = float 12: [ RUN ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/1.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/1.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/2.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/2.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/2 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/3.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/3.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/3 (1 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/0 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/1, where TypeParam = float 12: [ RUN ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/1 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMem/0.CreateVector 12: [ OK ] HostAllocatorTestNoMem/0.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/0.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/0.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Swap 12: [ OK ] HostAllocatorTestNoMem/0.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Comparison 12: [ OK ] HostAllocatorTestNoMem/0.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/0 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/1, where TypeParam = float 12: [ RUN ] HostAllocatorTestNoMem/1.CreateVector 12: [ OK ] HostAllocatorTestNoMem/1.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/1.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/1.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Swap 12: [ OK ] HostAllocatorTestNoMem/1.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Comparison 12: [ OK ] HostAllocatorTestNoMem/1.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/1 (1 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMem/2.CreateVector 12: [ OK ] HostAllocatorTestNoMem/2.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/2.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/2.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Swap 12: [ OK ] HostAllocatorTestNoMem/2.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Comparison 12: [ OK ] HostAllocatorTestNoMem/2.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTestNoMem/3.CreateVector 12: [ OK ] HostAllocatorTestNoMem/3.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/3.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/3.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Swap 12: [ OK ] HostAllocatorTestNoMem/3.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Comparison 12: [ OK ] HostAllocatorTestNoMem/3.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/3 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1, where TypeParam = float 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2 (0 ms total) 12: 12: [----------] 1 test from HostAllocatorUntypedTest 12: [ RUN ] HostAllocatorUntypedTest.Comparison 12: [ OK ] HostAllocatorUntypedTest.Comparison (0 ms) 12: [----------] 1 test from HostAllocatorUntypedTest (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.Move 12: [ OK ] AllocatorTest/0.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/0 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.Move 12: [ OK ] AllocatorTest/1.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/1 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 12: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (1 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.Move 12: [ OK ] AllocatorTest/2.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/2 (1 ms total) 12: 12: [----------] 4 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.Move 12: [ OK ] AllocatorTest/3.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/3 (0 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 62 tests from 20 test cases ran. (4 ms total) 12: [ PASSED ] 62 tests. 12/31 Test #12: GpuUtilsUnitTests ................ Passed 0.02 sec test 13 Start 13: HardwareUnitTests 13: Test command: /<>/build/mpich/bin/hardware-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/HardwareUnitTests.xml" 13: Test timeout computed to be: 30 13: [==========] Running 4 tests from 1 test case. 13: [----------] Global test environment set-up. 13: [----------] 4 tests from HardwareTopologyTest 13: [ RUN ] HardwareTopologyTest.Execute 13: [ OK ] HardwareTopologyTest.Execute (6 ms) 13: [ RUN ] HardwareTopologyTest.HwlocExecute 13: [ OK ] HardwareTopologyTest.HwlocExecute (5 ms) 13: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 13: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (5 ms) 13: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 13: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (5 ms) 13: [----------] 4 tests from HardwareTopologyTest (21 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 4 tests from 1 test case ran. (22 ms total) 13: [ PASSED ] 4 tests. 13/31 Test #13: HardwareUnitTests ................ Passed 0.03 sec test 14 Start 14: MathUnitTests 14: Test command: /<>/build/mpich/bin/math-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/MathUnitTests.xml" 14: Test timeout computed to be: 30 14: [==========] Running 204 tests from 29 test cases. 14: [----------] Global test environment set-up. 14: [----------] 1 test from EmptyArrayRefWithPaddingTest 14: [ RUN ] EmptyArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest 14: [ RUN ] EmptyConstArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyConstArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/1 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/2, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/2 (1 ms total) 14: 14: [----------] 8 tests from TranslateAndScaleTest 14: [ RUN ] TranslateAndScaleTest.identityTransformation 14: [ OK ] TranslateAndScaleTest.identityTransformation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationWithIdentityScaling 14: [ OK ] TranslateAndScaleTest.translationWithIdentityScaling (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingWithZeroTranslation 14: [ OK ] TranslateAndScaleTest.scalingWithZeroTranslation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivial 14: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingIdentity 14: [ OK ] TranslateAndScaleTest.scalingIdentity (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 14: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseNoZero 14: [ OK ] TranslateAndScaleTest.scalingInverseNoZero (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero 14: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 14: [----------] 8 tests from TranslateAndScaleTest (0 ms total) 14: 14: [----------] 12 tests from DensitySimilarityTest 14: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero 14: [ OK ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (12 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (12 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 14: [----------] 12 tests from DensitySimilarityTest (39 ms total) 14: 14: [----------] 6 tests from StructureSimilarityTest 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRho 14: [ OK ] StructureSimilarityTest.YieldsCorrectRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) 14: [----------] 6 tests from StructureSimilarityTest (0 ms total) 14: 14: [----------] 8 tests from ExponentialMovingAverage 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (1 ms) 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 14: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue 14: [ OK ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.YieldsCorrectValue 14: [ OK ] ExponentialMovingAverage.YieldsCorrectValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.SetAverageCorrectly 14: [ OK ] ExponentialMovingAverage.SetAverageCorrectly (0 ms) 14: [ RUN ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing 14: [ OK ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing (0 ms) 14: [ RUN ] ExponentialMovingAverage.InverseLagTimeCorrect 14: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 14: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 14: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (0 ms) 14: [----------] 8 tests from ExponentialMovingAverage (1 ms total) 14: 14: [----------] 21 tests from FunctionTest 14: [ RUN ] FunctionTest.StaticLog2 14: [ OK ] FunctionTest.StaticLog2 (0 ms) 14: [ RUN ] FunctionTest.Log2I32Bit 14: [ OK ] FunctionTest.Log2I32Bit (0 ms) 14: [ RUN ] FunctionTest.Log2I64Bit 14: [ OK ] FunctionTest.Log2I64Bit (0 ms) 14: [ RUN ] FunctionTest.GreatestCommonDivisor 14: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 14: [ RUN ] FunctionTest.InvsqrtFloat 14: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvsqrtDouble 14: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvsqrtInteger 14: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 14: [ RUN ] FunctionTest.InvcbrtFloat 14: [ OK ] FunctionTest.InvcbrtFloat (1 ms) 14: [ RUN ] FunctionTest.InvcbrtDouble 14: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvcbrtInteger 14: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 14: [ RUN ] FunctionTest.SixthrootFloat 14: [ OK ] FunctionTest.SixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.SixthrootDouble 14: [ OK ] FunctionTest.SixthrootDouble (1 ms) 14: [ RUN ] FunctionTest.SixthrootInteger 14: [ OK ] FunctionTest.SixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootFloat 14: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootDouble 14: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootInteger 14: [ OK ] FunctionTest.InvsixthrootInteger (1 ms) 14: [ RUN ] FunctionTest.Powers 14: [ OK ] FunctionTest.Powers (0 ms) 14: [ RUN ] FunctionTest.ErfInvFloat 14: [ OK ] FunctionTest.ErfInvFloat (0 ms) 14: [ RUN ] FunctionTest.ErfInvDouble 14: [ OK ] FunctionTest.ErfInvDouble (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) 14: [----------] 21 tests from FunctionTest (4 ms total) 14: 14: [----------] 4 tests from GaussianOn1DLattice 14: [ RUN ] GaussianOn1DLattice.sumsCloseToOne 14: [ OK ] GaussianOn1DLattice.sumsCloseToOne (0 ms) 14: [ RUN ] GaussianOn1DLattice.isCorrect 14: [ OK ] GaussianOn1DLattice.isCorrect (0 ms) 14: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 14: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 14: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 14: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) 14: [----------] 4 tests from GaussianOn1DLattice (1 ms total) 14: 14: [----------] 9 tests from GaussTransformTest 14: [ RUN ] GaussTransformTest.isZeroUponConstruction 14: [ OK ] GaussTransformTest.isZeroUponConstruction (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss 14: [ OK ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAfterSettingZero 14: [ OK ] GaussTransformTest.isZeroAfterSettingZero (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinX 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinX (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinY 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinY (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinZ 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinZ (0 ms) 14: [ RUN ] GaussTransformTest.complementaryGaussAddToZero 14: [ OK ] GaussTransformTest.complementaryGaussAddToZero (0 ms) 14: [ RUN ] GaussTransformTest.centerGaussianInCubeHasExpectedValues 14: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 14: [ RUN ] GaussTransformTest.view 14: [ OK ] GaussTransformTest.view (0 ms) 14: [----------] 9 tests from GaussTransformTest (0 ms total) 14: 14: [----------] 3 tests from DensityFittingForce 14: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity 14: [ OK ] DensityFittingForce.isZeroWhenMatchingDensity (0 ms) 14: [ RUN ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections 14: [ OK ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections (0 ms) 14: [ RUN ] DensityFittingForce.pullsTowardsDerivative 14: [ OK ] DensityFittingForce.pullsTowardsDerivative (0 ms) 14: [----------] 3 tests from DensityFittingForce (0 ms total) 14: 14: [----------] 2 tests from InvertMatrixTest 14: [ RUN ] InvertMatrixTest.IdentityIsImpotent 14: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertMatrixTest.ComputesInverse 14: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) 14: [----------] 2 tests from InvertMatrixTest (1 ms total) 14: 14: [----------] 2 tests from InvertBoxMatrixTest 14: [ RUN ] InvertBoxMatrixTest.IdentityIsImpotent 14: [ OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertBoxMatrixTest.ComputesInverseInPlace 14: [ OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms) 14: [----------] 2 tests from InvertBoxMatrixTest (0 ms total) 14: 14: [----------] 15 tests from MatrixTest 14: [ RUN ] MatrixTest.canSetFromArray 14: [ OK ] MatrixTest.canSetFromArray (0 ms) 14: [ RUN ] MatrixTest.canSetStaticallyFromList 14: [ OK ] MatrixTest.canSetStaticallyFromList (0 ms) 14: [ RUN ] MatrixTest.canConstructAndFill 14: [ OK ] MatrixTest.canConstructAndFill (0 ms) 14: [ RUN ] MatrixTest.canSetValues 14: [ OK ] MatrixTest.canSetValues (0 ms) 14: [ RUN ] MatrixTest.canCopyAssign 14: [ OK ] MatrixTest.canCopyAssign (0 ms) 14: [ RUN ] MatrixTest.canSwap 14: [ OK ] MatrixTest.canSwap (0 ms) 14: [ RUN ] MatrixTest.staticMultiDimArrayExtent 14: [ OK ] MatrixTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MatrixTest.determinantWorks 14: [ OK ] MatrixTest.determinantWorks (0 ms) 14: [ RUN ] MatrixTest.noninvertableDeterminantIsZero 14: [ OK ] MatrixTest.noninvertableDeterminantIsZero (0 ms) 14: [ RUN ] MatrixTest.determinantOfDiagonalMatrix 14: [ OK ] MatrixTest.determinantOfDiagonalMatrix (0 ms) 14: [ RUN ] MatrixTest.traceWorks 14: [ OK ] MatrixTest.traceWorks (0 ms) 14: [ RUN ] MatrixTest.transposeWorks 14: [ OK ] MatrixTest.transposeWorks (0 ms) 14: [ RUN ] MatrixTest.transposeOfSymmetricMatrix 14: [ OK ] MatrixTest.transposeOfSymmetricMatrix (0 ms) 14: [ RUN ] MatrixTest.canCreateFromLegacyMatrix 14: [ OK ] MatrixTest.canCreateFromLegacyMatrix (0 ms) 14: [ RUN ] MatrixTest.canFillLegacyMatrix 14: [ OK ] MatrixTest.canFillLegacyMatrix (0 ms) 14: [----------] 15 tests from MatrixTest (0 ms total) 14: 14: [----------] 25 tests from MultiDimArrayTest 14: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic 14: [ OK ] MultiDimArrayTest.canConstructAndFillStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canConstructAndFillDynamic 14: [ OK ] MultiDimArrayTest.canConstructAndFillDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInStatic 14: [ OK ] MultiDimArrayTest.canSetValuesInStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInDynamic 14: [ OK ] MultiDimArrayTest.canSetValuesInDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructStatic 14: [ OK ] MultiDimArrayTest.canMoveConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructDynamic 14: [ OK ] MultiDimArrayTest.canMoveConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignStatic 14: [ OK ] MultiDimArrayTest.canMoveAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignDynamic 14: [ OK ] MultiDimArrayTest.canMoveAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructStatic 14: [ OK ] MultiDimArrayTest.canCopyConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructDynamic 14: [ OK ] MultiDimArrayTest.canCopyConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignStatic 14: [ OK ] MultiDimArrayTest.canCopyAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignDynamic 14: [ OK ] MultiDimArrayTest.canCopyAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapStatic 14: [ OK ] MultiDimArrayTest.canSwapStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapDynamic 14: [ OK ] MultiDimArrayTest.canSwapDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayFromArray 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayFromArray (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToView 14: [ OK ] MultiDimArrayTest.conversionToView (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToConstView 14: [ OK ] MultiDimArrayTest.conversionToConstView (0 ms) 14: [ RUN ] MultiDimArrayTest.viewBegin 14: [ OK ] MultiDimArrayTest.viewBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.viewEnd 14: [ OK ] MultiDimArrayTest.viewEnd (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstBegin 14: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstEnd 14: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) 14: [----------] 25 tests from MultiDimArrayTest (1 ms total) 14: 14: [----------] 4 tests from MultiDimArrayToMdSpanTest 14: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.convertsToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.constArrayToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.constArrayToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan (0 ms) 14: [----------] 4 tests from MultiDimArrayToMdSpanTest (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/0, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/0.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/0.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanCopyAssign 14: [ OK ] PaddedVectorTest/0.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanMoveAssign 14: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanSwap 14: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/0 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/1, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/1.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/1.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanCopyAssign 14: [ OK ] PaddedVectorTest/1.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanMoveAssign 14: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanSwap 14: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/1 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/2, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/2.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/2.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanCopyAssign 14: [ OK ] PaddedVectorTest/2.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanMoveAssign 14: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanSwap 14: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/2 (1 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/3.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/3.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanCopyAssign 14: [ OK ] PaddedVectorTest/3.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanMoveAssign 14: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanSwap 14: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/3 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/4.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/4.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanCopyAssign 14: [ OK ] PaddedVectorTest/4.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanMoveAssign 14: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanSwap 14: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/4 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/5.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/5.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanCopyAssign 14: [ OK ] PaddedVectorTest/5.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanMoveAssign 14: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanSwap 14: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/5 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/6.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/6.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanCopyAssign 14: [ OK ] PaddedVectorTest/6.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanMoveAssign 14: [ OK ] PaddedVectorTest/6.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanSwap 14: [ OK ] PaddedVectorTest/6.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/6 (1 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/7, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/7.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/7.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanCopyAssign 14: [ OK ] PaddedVectorTest/7.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanMoveAssign 14: [ OK ] PaddedVectorTest/7.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanSwap 14: [ OK ] PaddedVectorTest/7.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/7 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/8, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/8.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/8.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanCopyAssign 14: [ OK ] PaddedVectorTest/8.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanMoveAssign 14: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanSwap 14: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/8 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/9.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/9.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanCopyAssign 14: [ OK ] PaddedVectorTest/9.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanMoveAssign 14: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanSwap 14: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/9 (0 ms total) 14: 14: [----------] 37 tests from RVecTest 14: [ RUN ] RVecTest.CanBeStoredInVector 14: [ OK ] RVecTest.CanBeStoredInVector (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyFrom_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyTo_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAsMutable_rvec 14: [ OK ] RVecTest.WorksAsMutable_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Array 14: [ OK ] RVecTest.WorksAs_rvec_Array (0 ms) 14: [ RUN ] RVecTest.CanAddRVecToRvec 14: [ OK ] RVecTest.CanAddRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanAddAssignRVecToRvec 14: [ OK ] RVecTest.CanAddAssignRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractRVecFromRvec 14: [ OK ] RVecTest.CanSubtractRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractAssignRVecFromRvec 14: [ OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanDotProductRVecByRvec 14: [ OK ] RVecTest.CanDotProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanCrossProductRVecByRvec 14: [ OK ] RVecTest.CanCrossProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVecInplace 14: [ OK ] RVecTest.CanDivideRVecInplace (0 ms) 14: [ RUN ] RVecTest.CanScaleRVec 14: [ OK ] RVecTest.CanScaleRVec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVec 14: [ OK ] RVecTest.CanDivideRVec (0 ms) 14: [ RUN ] RVecTest.CanDoUnitvFromRVec 14: [ OK ] RVecTest.CanDoUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanSqLengthOfRVec 14: [ OK ] RVecTest.CanSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanLengthOfRVec 14: [ OK ] RVecTest.CanLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToRVec 14: [ OK ] RVecTest.CanCastToRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToDVec 14: [ OK ] RVecTest.CanCastToDVec (0 ms) 14: [ RUN ] RVecTest.CanLeftScalarMultiply 14: [ OK ] RVecTest.CanLeftScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanRightScalarMultiply 14: [ OK ] RVecTest.CanRightScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanGetUnitvFromRVec 14: [ OK ] RVecTest.CanGetUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanGetSqLengthOfRVec 14: [ OK ] RVecTest.CanGetSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanGetLengthOfRVec 14: [ OK ] RVecTest.CanGetLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoCrossProductOfRVec 14: [ OK ] RVecTest.CanDoCrossProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoDotProductOfRVec 14: [ OK ] RVecTest.CanDoDotProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanScaleByVector 14: [ OK ] RVecTest.CanScaleByVector (0 ms) 14: [ RUN ] RVecTest.asIVec 14: [ OK ] RVecTest.asIVec (0 ms) 14: [ RUN ] RVecTest.elementWiseMin 14: [ OK ] RVecTest.elementWiseMin (0 ms) 14: [ RUN ] RVecTest.elementWiseMax 14: [ OK ] RVecTest.elementWiseMax (0 ms) 14: [ RUN ] RVecTest.WorksAs_dvec_Reference 14: [ OK ] RVecTest.WorksAs_dvec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_ivec_Reference 14: [ OK ] RVecTest.WorksAs_ivec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Reference 14: [ OK ] RVecTest.WorksAs_rvec_Reference (0 ms) 14: [ RUN ] RVecTest.CopyConstructorWorks 14: [ OK ] RVecTest.CopyConstructorWorks (0 ms) 14: [ RUN ] RVecTest.CopyAssignmentWorks 14: [ OK ] RVecTest.CopyAssignmentWorks (0 ms) 14: [ RUN ] RVecTest.MoveConstructorWorks 14: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 14: [ RUN ] RVecTest.MoveAssignmentWorks 14: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) 14: [----------] 37 tests from RVecTest (2 ms total) 14: 14: [----------] Global test environment tear-down 14: [==========] 204 tests from 29 test cases ran. (53 ms total) 14: [ PASSED ] 204 tests. 14/31 Test #14: MathUnitTests .................... Passed 0.07 sec test 15 Start 15: MdrunUtilityUnitTests 15: Test command: /<>/build/mpich/bin/mdrunutility-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/MdrunUtilityUnitTests.xml" 15: Test timeout computed to be: 30 15: [==========] Running 17 tests from 1 test case. 15: [----------] Global test environment set-up. 15: [----------] 17 tests from ThreadAffinityTest 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 15: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 15: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithUnknownHardware 15: [ OK ] ThreadAffinityTest.DoesNothingWithUnknownHardware (1 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooManyThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooManyThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeOffset 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeOffset (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeStride 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeStride (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithAuto 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 15: NOTE: Affinity setting failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (1 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 15: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 15: NOTE: Affinity setting for 1/2 threads failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (1 ms) 15: [----------] 17 tests from ThreadAffinityTest (3 ms total) 15: 15: [----------] Global test environment tear-down 15: [==========] 17 tests from 1 test case ran. (3 ms total) 15: [ PASSED ] 17 tests. 15/31 Test #15: MdrunUtilityUnitTests ............ Passed 0.01 sec test 16 Start 16: MdrunUtilityMpiUnitTests 16: Test command: /usr/bin/mpiexec.mpich "-np" "4" "-host" "localhost" "/<>/build/mpich/bin/mdrunutility-mpi-test" "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/MdrunUtilityMpiUnitTests.xml" 16: Test timeout computed to be: 30 16: [==========] Running 13 tests from 2 test cases. 16: [----------] Global test environment set-up. 16: [----------] 6 tests from ThreadAffinityMultiRankTest 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 16: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 16: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 16: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 16: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms) 16: [----------] 6 tests from ThreadAffinityMultiRankTest (3 ms total) 16: 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (1 ms) 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (3 ms total) 16: 16: [----------] Global test environment tear-down 16: [==========] 13 tests from 2 test cases ran. (6 ms total) 16: [ PASSED ] 13 tests. 16/31 Test #16: MdrunUtilityMpiUnitTests ......... Passed 0.04 sec test 17 Start 17: MDSpanTests 17: Test command: /<>/build/mpich/bin/mdspan-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/MDSpanTests.xml" 17: Test timeout computed to be: 30 17: [==========] Running 32 tests from 7 test cases. 17: [----------] Global test environment set-up. 17: [----------] 4 tests from BasicAccessorPolicy 17: [ RUN ] BasicAccessorPolicy.Decay 17: [ OK ] BasicAccessorPolicy.Decay (0 ms) 17: [ RUN ] BasicAccessorPolicy.Access 17: [ OK ] BasicAccessorPolicy.Access (0 ms) 17: [ RUN ] BasicAccessorPolicy.Offset 17: [ OK ] BasicAccessorPolicy.Offset (0 ms) 17: [ RUN ] BasicAccessorPolicy.CopyAccessor 17: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) 17: [----------] 4 tests from BasicAccessorPolicy (0 ms total) 17: 17: [----------] 4 tests from ExtentsTest 17: [ RUN ] ExtentsTest.Construction 17: [ OK ] ExtentsTest.Construction (0 ms) 17: [ RUN ] ExtentsTest.PurelyStatic 17: [ OK ] ExtentsTest.PurelyStatic (0 ms) 17: [ RUN ] ExtentsTest.RankNought 17: [ OK ] ExtentsTest.RankNought (0 ms) 17: [ RUN ] ExtentsTest.Assignment 17: [ OK ] ExtentsTest.Assignment (0 ms) 17: [----------] 4 tests from ExtentsTest (0 ms total) 17: 17: [----------] 8 tests from MdSpanExtension 17: [ RUN ] MdSpanExtension.SlicingAllStatic 17: [ OK ] MdSpanExtension.SlicingAllStatic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingDynamic 17: [ OK ] MdSpanExtension.SlicingDynamic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingAllStatic3D 17: [ OK ] MdSpanExtension.SlicingAllStatic3D (0 ms) 17: [ RUN ] MdSpanExtension.SlicingEqualsView3D 17: [ OK ] MdSpanExtension.SlicingEqualsView3D (0 ms) 17: [ RUN ] MdSpanExtension.additionWorks 17: [ OK ] MdSpanExtension.additionWorks (0 ms) 17: [ RUN ] MdSpanExtension.subtractionWorks 17: [ OK ] MdSpanExtension.subtractionWorks (0 ms) 17: [ RUN ] MdSpanExtension.multiplicationWorks 17: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 17: [ RUN ] MdSpanExtension.divisionWorks 17: [ OK ] MdSpanExtension.divisionWorks (0 ms) 17: [----------] 8 tests from MdSpanExtension (0 ms total) 17: 17: [----------] 3 tests from LayoutTests 17: [ RUN ] LayoutTests.LayoutRightConstruction 17: [ OK ] LayoutTests.LayoutRightConstruction (0 ms) 17: [ RUN ] LayoutTests.LayoutRightProperties 17: [ OK ] LayoutTests.LayoutRightProperties (0 ms) 17: [ RUN ] LayoutTests.LayoutRightOperator 17: [ OK ] LayoutTests.LayoutRightOperator (0 ms) 17: [----------] 3 tests from LayoutTests (1 ms total) 17: 17: [----------] 1 test from MdSpanTest 17: [ RUN ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly 17: [ OK ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly (0 ms) 17: [----------] 1 test from MdSpanTest (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/0, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/0.Rank 17: [ OK ] MdSpanTest/0.Rank (0 ms) 17: [ RUN ] MdSpanTest/0.DynamicRank 17: [ OK ] MdSpanTest/0.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/0.Extents 17: [ OK ] MdSpanTest/0.Extents (0 ms) 17: [ RUN ] MdSpanTest/0.Strides 17: [ OK ] MdSpanTest/0.Strides (0 ms) 17: [ RUN ] MdSpanTest/0.Properties 17: [ OK ] MdSpanTest/0.Properties (0 ms) 17: [ RUN ] MdSpanTest/0.Operator 17: [ OK ] MdSpanTest/0.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/0 (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/1.Rank 17: [ OK ] MdSpanTest/1.Rank (0 ms) 17: [ RUN ] MdSpanTest/1.DynamicRank 17: [ OK ] MdSpanTest/1.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/1.Extents 17: [ OK ] MdSpanTest/1.Extents (0 ms) 17: [ RUN ] MdSpanTest/1.Strides 17: [ OK ] MdSpanTest/1.Strides (0 ms) 17: [ RUN ] MdSpanTest/1.Properties 17: [ OK ] MdSpanTest/1.Properties (0 ms) 17: [ RUN ] MdSpanTest/1.Operator 17: [ OK ] MdSpanTest/1.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/1 (0 ms total) 17: 17: [----------] Global test environment tear-down 17: [==========] 32 tests from 7 test cases ran. (2 ms total) 17: [ PASSED ] 32 tests. 17/31 Test #17: MDSpanTests ...................... Passed 0.01 sec test 18 Start 18: OnlineHelpUnitTests 18: Test command: /<>/build/mpich/bin/onlinehelp-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/OnlineHelpUnitTests.xml" 18: Test timeout computed to be: 30 18: [==========] Running 22 tests from 4 test cases. 18: [----------] Global test environment set-up. 18: [----------] 6 tests from TextTableFormatterTest 18: [ RUN ] TextTableFormatterTest.HandlesBasicCase 18: [ OK ] TextTableFormatterTest.HandlesBasicCase (1 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesIndentation 18: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 18: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (1 ms) 18: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 18: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) 18: [----------] 6 tests from TextTableFormatterTest (2 ms total) 18: 18: [----------] 3 tests from HelpManagerTest 18: [ RUN ] HelpManagerTest.HandlesRootTopic 18: [ OK ] HelpManagerTest.HandlesRootTopic (0 ms) 18: [ RUN ] HelpManagerTest.HandlesSubTopics 18: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 18: [ RUN ] HelpManagerTest.HandlesInvalidTopics 18: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) 18: [----------] 3 tests from HelpManagerTest (0 ms total) 18: 18: [----------] 2 tests from HelpTopicFormattingTest 18: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 18: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 18: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 18: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) 18: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 18: 18: [----------] 11 tests from HelpWriterContextTest 18: [ RUN ] HelpWriterContextTest.FormatsParagraphs 18: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs 18: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (1 ms) 18: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 18: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralText 18: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsBulletList 18: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 18: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 18: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsGridTable 18: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsTitles 18: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) 18: [----------] 11 tests from HelpWriterContextTest (2 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 22 tests from 4 test cases ran. (5 ms total) 18: [ PASSED ] 22 tests. 18/31 Test #18: OnlineHelpUnitTests .............. Passed 0.01 sec test 19 Start 19: OptionsUnitTests 19: Test command: /<>/build/mpich/bin/options-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/OptionsUnitTests.xml" 19: Test timeout computed to be: 30 19: [==========] Running 110 tests from 18 test cases. 19: [----------] Global test environment set-up. 19: [----------] 5 tests from AbstractOptionStorageTest 19: [ RUN ] AbstractOptionStorageTest.HandlesSetInFinish 19: [ OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueRemoval 19: [ OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 19: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) 19: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 19: 19: [----------] 8 tests from FileNameOptionTest 19: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredOptionWithoutValue 19: [ OK ] FileNameOptionTest.HandlesRequiredOptionWithoutValue (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalUnsetOption 19: [ OK ] FileNameOptionTest.HandlesOptionalUnsetOption (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 19: [----------] 8 tests from FileNameOptionTest (1 ms total) 19: 19: [----------] 15 tests from FileNameOptionManagerTest 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 19: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 19: [----------] 15 tests from FileNameOptionManagerTest (1 ms total) 19: 19: [----------] 1 test from OptionsTest 19: [ RUN ] OptionsTest.FailsOnNonsafeStorage 19: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) 19: [----------] 1 test from OptionsTest (0 ms total) 19: 19: [----------] 9 tests from OptionsAssignerTest 19: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter 19: [ OK ] OptionsAssignerTest.HandlesMissingRequiredParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue 19: [ OK ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesInvalidMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesInvalidMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMissingValue 19: [ OK ] OptionsAssignerTest.HandlesMissingValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesExtraValue 19: [ OK ] OptionsAssignerTest.HandlesExtraValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesGroups 19: [ OK ] OptionsAssignerTest.HandlesGroups (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesSections 19: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 19: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) 19: [----------] 9 tests from OptionsAssignerTest (0 ms total) 19: 19: [----------] 4 tests from OptionsAssignerBooleanTest 19: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue 19: [ OK ] OptionsAssignerBooleanTest.StoresYesValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue 19: [ OK ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo 19: [ OK ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue 19: [ OK ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue (0 ms) 19: [----------] 4 tests from OptionsAssignerBooleanTest (0 ms total) 19: 19: [----------] 13 tests from OptionsAssignerIntegerTest 19: [ RUN ] OptionsAssignerIntegerTest.StoresSingleValue 19: [ OK ] OptionsAssignerIntegerTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesInvalidValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesOverflow 19: [ OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet 19: [ OK ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesBothDefaultValues 19: [ OK ] OptionsAssignerIntegerTest.HandlesBothDefaultValues (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresToVector 19: [ OK ] OptionsAssignerIntegerTest.StoresToVector (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectors 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectors (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms) 19: [----------] 13 tests from OptionsAssignerIntegerTest (1 ms total) 19: 19: [----------] 5 tests from OptionsAssignerDoubleTest 19: [ RUN ] OptionsAssignerDoubleTest.StoresSingleValue 19: [ OK ] OptionsAssignerDoubleTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 19: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) 19: [----------] 5 tests from OptionsAssignerDoubleTest (1 ms total) 19: 19: [----------] 9 tests from OptionsAssignerStringTest 19: [ RUN ] OptionsAssignerStringTest.StoresSingleValue 19: [ OK ] OptionsAssignerStringTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesIncorrectEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.CompletesEnumValue 19: [ OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumWithNoValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 9 tests from OptionsAssignerStringTest (0 ms total) 19: 19: [----------] 6 tests from OptionsAssignerEnumTest 19: [ RUN ] OptionsAssignerEnumTest.StoresSingleValue 19: [ OK ] OptionsAssignerEnumTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.StoresVectorValues 19: [ OK ] OptionsAssignerEnumTest.StoresVectorValues (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange 19: [ OK ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 6 tests from OptionsAssignerEnumTest (0 ms total) 19: 19: [----------] 8 tests from RepeatingOptionSectionTest 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesSingleInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesSingleInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesDefaultValue 19: [ OK ] RepeatingOptionSectionTest.HandlesDefaultValue (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesTwoInstances 19: [ OK ] RepeatingOptionSectionTest.HandlesTwoInstances (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 19: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) 19: [----------] 8 tests from RepeatingOptionSectionTest (1 ms total) 19: 19: [----------] 1 test from TimeUnitManagerTest 19: [ RUN ] TimeUnitManagerTest.BasicOperations 19: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) 19: [----------] 1 test from TimeUnitManagerTest (0 ms total) 19: 19: [----------] 4 tests from TimeUnitBehaviorTest 19: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue 19: [ OK ] TimeUnitBehaviorTest.ScalesAssignedOptionValue (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues 19: [ OK ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources 19: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 19: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (0 ms) 19: [----------] 4 tests from TimeUnitBehaviorTest (0 ms total) 19: 19: [----------] 2 tests from TreeValueSupportAssignTest 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms) 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms) 19: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total) 19: 19: [----------] 1 test from TreeValueSupportAssignErrorTest 19: [ RUN ] TreeValueSupportAssignErrorTest.HandlesInvalidValue 19: [ OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (0 ms) 19: [----------] 1 test from TreeValueSupportAssignErrorTest (0 ms total) 19: 19: [----------] 5 tests from TreeValueSupportCheckTest 19: [ RUN ] TreeValueSupportCheckTest.HandlesEmpty 19: [ OK ] TreeValueSupportCheckTest.HandlesEmpty (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 19: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 19: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) 19: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 19: 19: [----------] 6 tests from TreeValueSupportAdjustTest 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 19: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 19: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) 19: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 19: 19: [----------] 8 tests from TreeValueSupportTest 19: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 19: [ OK ] TreeValueSupportTest.SupportsBooleanOption (1 ms) 19: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 19: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsInt64Option 19: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsStringOption 19: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsFloatOption 19: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 19: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumIntOption 19: [ OK ] TreeValueSupportTest.SupportsEnumIntOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumOption 19: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) 19: [----------] 8 tests from TreeValueSupportTest (1 ms total) 19: 19: [----------] Global test environment tear-down 19: [==========] 110 tests from 18 test cases ran. (8 ms total) 19: [ PASSED ] 110 tests. 19/31 Test #19: OptionsUnitTests ................. Passed 0.02 sec test 20 Start 20: PbcutilUnitTest 20: Test command: /<>/build/mpich/bin/pbcutil-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/PbcutilUnitTest.xml" 20: Test timeout computed to be: 30 20: [==========] Running 3 tests from 2 test cases. 20: [----------] Global test environment set-up. 20: [----------] 1 test from PbcTest 20: [ RUN ] PbcTest.CalcShiftsWorks 20: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 20: [----------] 1 test from PbcTest (0 ms total) 20: 20: [----------] 2 tests from PbcEnumsTest 20: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.CenteringTypeNamesAreCorrect (0 ms) 20: [ RUN ] PbcEnumsTest.UnitCellTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.UnitCellTypeNamesAreCorrect (0 ms) 20: [----------] 2 tests from PbcEnumsTest (1 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 3 tests from 2 test cases ran. (1 ms total) 20: [ PASSED ] 3 tests. 20/31 Test #20: PbcutilUnitTest .................. Passed 0.01 sec test 21 Start 21: RandomUnitTests 21: Test command: /<>/build/mpich/bin/random-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/RandomUnitTests.xml" 21: Test timeout computed to be: 30 21: [==========] Running 44 tests from 10 test cases. 21: [----------] Global test environment set-up. 21: [----------] 4 tests from ExponentialDistributionTest 21: [ RUN ] ExponentialDistributionTest.Output 21: [ OK ] ExponentialDistributionTest.Output (1 ms) 21: [ RUN ] ExponentialDistributionTest.Logical 21: [ OK ] ExponentialDistributionTest.Logical (0 ms) 21: [ RUN ] ExponentialDistributionTest.Reset 21: [ OK ] ExponentialDistributionTest.Reset (0 ms) 21: [ RUN ] ExponentialDistributionTest.AltParam 21: [ OK ] ExponentialDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from ExponentialDistributionTest (1 ms total) 21: 21: [----------] 4 tests from GammaDistributionTest 21: [ RUN ] GammaDistributionTest.Output 21: [ OK ] GammaDistributionTest.Output (0 ms) 21: [ RUN ] GammaDistributionTest.Logical 21: [ OK ] GammaDistributionTest.Logical (0 ms) 21: [ RUN ] GammaDistributionTest.Reset 21: [ OK ] GammaDistributionTest.Reset (0 ms) 21: [ RUN ] GammaDistributionTest.AltParam 21: [ OK ] GammaDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from GammaDistributionTest (0 ms total) 21: 21: [----------] 4 tests from NormalDistributionTest 21: [ RUN ] NormalDistributionTest.Output 21: [ OK ] NormalDistributionTest.Output (0 ms) 21: [ RUN ] NormalDistributionTest.Logical 21: [ OK ] NormalDistributionTest.Logical (0 ms) 21: [ RUN ] NormalDistributionTest.Reset 21: [ OK ] NormalDistributionTest.Reset (0 ms) 21: [ RUN ] NormalDistributionTest.AltParam 21: [ OK ] NormalDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from NormalDistributionTest (1 ms total) 21: 21: [----------] 1 test from SeedTest 21: [ RUN ] SeedTest.makeRandomSeed 21: [ OK ] SeedTest.makeRandomSeed (0 ms) 21: [----------] 1 test from SeedTest (0 ms total) 21: 21: [----------] 6 tests from TabulatedNormalDistributionTest 21: [ RUN ] TabulatedNormalDistributionTest.Output14 21: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Output16 21: [ OK ] TabulatedNormalDistributionTest.Output16 (1 ms) 21: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 21: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Logical 21: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Reset 21: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.AltParam 21: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) 21: [----------] 6 tests from TabulatedNormalDistributionTest (1 ms total) 21: 21: [----------] 1 test from TabulatedNormalDistributionTableTest 21: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties 21: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (1 ms) 21: [----------] 1 test from TabulatedNormalDistributionTableTest (1 ms total) 21: 21: [----------] 6 tests from ThreeFry2x64Test 21: [ RUN ] ThreeFry2x64Test.Logical 21: [ OK ] ThreeFry2x64Test.Logical (0 ms) 21: [ RUN ] ThreeFry2x64Test.InternalCounterSequence 21: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 21: [ RUN ] ThreeFry2x64Test.Reseed 21: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 21: [ RUN ] ThreeFry2x64Test.Discard 21: [ OK ] ThreeFry2x64Test.Discard (0 ms) 21: [ RUN ] ThreeFry2x64Test.InvalidCounter 21: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 21: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 21: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) 21: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 21: 21: [----------] 4 tests from UniformIntDistributionTest 21: [ RUN ] UniformIntDistributionTest.Output 21: [ OK ] UniformIntDistributionTest.Output (1 ms) 21: [ RUN ] UniformIntDistributionTest.Logical 21: [ OK ] UniformIntDistributionTest.Logical (0 ms) 21: [ RUN ] UniformIntDistributionTest.Reset 21: [ OK ] UniformIntDistributionTest.Reset (0 ms) 21: [ RUN ] UniformIntDistributionTest.AltParam 21: [ OK ] UniformIntDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from UniformIntDistributionTest (1 ms total) 21: 21: [----------] 5 tests from UniformRealDistributionTest 21: [ RUN ] UniformRealDistributionTest.GenerateCanonical 21: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Output 21: [ OK ] UniformRealDistributionTest.Output (0 ms) 21: [ RUN ] UniformRealDistributionTest.Logical 21: [ OK ] UniformRealDistributionTest.Logical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Reset 21: [ OK ] UniformRealDistributionTest.Reset (0 ms) 21: [ RUN ] UniformRealDistributionTest.AltParam 21: [ OK ] UniformRealDistributionTest.AltParam (0 ms) 21: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 21: 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (1 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (2 ms total) 21: 21: [----------] Global test environment tear-down 21: [==========] 44 tests from 10 test cases ran. (7 ms total) 21: [ PASSED ] 44 tests. 21/31 Test #21: RandomUnitTests .................. Passed 0.02 sec test 22 Start 22: RestraintTests 22: Test command: /<>/build/mpich/bin/restraintpotential-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/RestraintTests.xml" 22: Test timeout computed to be: 30 22: [==========] Running 1 test from 1 test case. 22: [----------] Global test environment set-up. 22: [----------] 1 test from RestraintManager 22: [ RUN ] RestraintManager.restraintList 22: [ OK ] RestraintManager.restraintList (0 ms) 22: [----------] 1 test from RestraintManager (0 ms total) 22: 22: [----------] Global test environment tear-down 22: [==========] 1 test from 1 test case ran. (0 ms total) 22: [ PASSED ] 1 test. 22/31 Test #22: RestraintTests ................... Passed 0.01 sec test 23 Start 23: TableUnitTests 23: Test command: /<>/build/mpich/bin/table-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/TableUnitTests.xml" 23: Test timeout computed to be: 30 23: [==========] Running 20 tests from 2 test cases. 23: [----------] Global test environment set-up. 23: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 23: [ RUN ] SplineTableTest/0.HandlesIncorrectInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 23: [ RUN ] SplineTableTest/0.Sinc 23: [ OK ] SplineTableTest/0.Sinc (1 ms) 23: [ RUN ] SplineTableTest/0.LJ12 23: [ OK ] SplineTableTest/0.LJ12 (5 ms) 23: [ RUN ] SplineTableTest/0.PmeCorrection 23: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 23: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 23: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/0.TwoFunctions 23: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 23: [ RUN ] SplineTableTest/0.ThreeFunctions 23: [ OK ] SplineTableTest/0.ThreeFunctions (11 ms) 23: [ RUN ] SplineTableTest/0.Simd 23: [ OK ] SplineTableTest/0.Simd (2 ms) 23: [ RUN ] SplineTableTest/0.SimdTwoFunctions 23: [ OK ] SplineTableTest/0.SimdTwoFunctions (10 ms) 23: [----------] 10 tests from SplineTableTest/0 (41 ms total) 23: 23: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 23: [ RUN ] SplineTableTest/1.HandlesIncorrectInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 23: [ RUN ] SplineTableTest/1.Sinc 23: [ OK ] SplineTableTest/1.Sinc (1 ms) 23: [ RUN ] SplineTableTest/1.LJ12 23: [ OK ] SplineTableTest/1.LJ12 (0 ms) 23: [ RUN ] SplineTableTest/1.PmeCorrection 23: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 23: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 23: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/1.TwoFunctions 23: [ OK ] SplineTableTest/1.TwoFunctions (2 ms) 23: [ RUN ] SplineTableTest/1.ThreeFunctions 23: [ OK ] SplineTableTest/1.ThreeFunctions (2 ms) 23: [ RUN ] SplineTableTest/1.Simd 23: [ OK ] SplineTableTest/1.Simd (0 ms) 23: [ RUN ] SplineTableTest/1.SimdTwoFunctions 23: [ OK ] SplineTableTest/1.SimdTwoFunctions (2 ms) 23: [----------] 10 tests from SplineTableTest/1 (8 ms total) 23: 23: [----------] Global test environment tear-down 23: [==========] 20 tests from 2 test cases ran. (49 ms total) 23: [ PASSED ] 20 tests. 23/31 Test #23: TableUnitTests ................... Passed 0.06 sec test 24 Start 24: TaskAssignmentUnitTests 24: Test command: /<>/build/mpich/bin/taskassignment-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/TaskAssignmentUnitTests.xml" 24: Test timeout computed to be: 30 24: [==========] Running 3 tests from 2 test cases. 24: [----------] Global test environment set-up. 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 24: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork 24: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 24: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 24: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 24: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow 24: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms) 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 2 test cases ran. (1 ms total) 24: [ PASSED ] 3 tests. 24/31 Test #24: TaskAssignmentUnitTests .......... Passed 0.01 sec test 25 Start 25: TopologyTest 25: Test command: /<>/build/mpich/bin/topology-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/TopologyTest.xml" 25: Test timeout computed to be: 30 25: [==========] Running 11 tests from 3 test cases. 25: [----------] Global test environment set-up. 25: [----------] 3 tests from ExclusionBlockTest 25: [ RUN ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks 25: [ OK ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks (0 ms) 25: [ RUN ] ExclusionBlockTest.ConvertExclusionBlockToBlocka 25: [ OK ] ExclusionBlockTest.ConvertExclusionBlockToBlocka (0 ms) 25: [ RUN ] ExclusionBlockTest.MergeExclusions 25: [ OK ] ExclusionBlockTest.MergeExclusions (0 ms) 25: [----------] 3 tests from ExclusionBlockTest (0 ms total) 25: 25: [----------] 2 tests from MtopTest 25: [ RUN ] MtopTest.RangeBasedLoop 25: [ OK ] MtopTest.RangeBasedLoop (0 ms) 25: [ RUN ] MtopTest.Operators 25: [ OK ] MtopTest.Operators (0 ms) 25: [----------] 2 tests from MtopTest (0 ms total) 25: 25: [----------] 6 tests from SymtabTest 25: [ RUN ] SymtabTest.EmptyOnOpen 25: [ OK ] SymtabTest.EmptyOnOpen (0 ms) 25: [ RUN ] SymtabTest.AddSingleEntry 25: [ OK ] SymtabTest.AddSingleEntry (0 ms) 25: [ RUN ] SymtabTest.AddTwoDistinctEntries 25: [ OK ] SymtabTest.AddTwoDistinctEntries (0 ms) 25: [ RUN ] SymtabTest.TryToAddDuplicates 25: [ OK ] SymtabTest.TryToAddDuplicates (0 ms) 25: [ RUN ] SymtabTest.AddLargeNumberOfEntries 25: [ OK ] SymtabTest.AddLargeNumberOfEntries (0 ms) 25: [ RUN ] SymtabTest.NoDuplicatesInLargeTable 25: [ OK ] SymtabTest.NoDuplicatesInLargeTable (0 ms) 25: [----------] 6 tests from SymtabTest (0 ms total) 25: 25: [----------] Global test environment tear-down 25: [==========] 11 tests from 3 test cases ran. (1 ms total) 25: [ PASSED ] 11 tests. 25/31 Test #25: TopologyTest ..................... Passed 0.01 sec test 26 Start 26: PullTest 26: Test command: /<>/build/mpich/bin/pull-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/PullTest.xml" 26: Test timeout computed to be: 30 26: [==========] Running 5 tests from 1 test case. 26: [----------] Global test environment set-up. 26: [----------] 5 tests from PullTest 26: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox 26: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 26: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzTricBox 26: [ OK ] PullTest.MaxPullDistanceXyzTricBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzLongBox 26: [ OK ] PullTest.MaxPullDistanceXyzLongBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 26: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 26: [----------] 5 tests from PullTest (1 ms total) 26: 26: [----------] Global test environment tear-down 26: [==========] 5 tests from 1 test case ran. (1 ms total) 26: [ PASSED ] 5 tests. 26/31 Test #26: PullTest ......................... Passed 0.01 sec test 27 Start 27: AwhTest 27: Test command: /<>/build/mpich/bin/awh-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/AwhTest.xml" 27: Test timeout computed to be: 30 27: [==========] Running 12 tests from 4 test cases. 27: [----------] Global test environment set-up. 27: [----------] 1 test from BiasTest 27: [ RUN ] BiasTest.DetectsCovering 27: [ OK ] BiasTest.DetectsCovering (0 ms) 27: [----------] 1 test from BiasTest (0 ms total) 27: 27: [----------] 1 test from gridTest 27: [ RUN ] gridTest.neighborhood 27: [ OK ] gridTest.neighborhood (1 ms) 27: [----------] 1 test from gridTest (1 ms total) 27: 27: [----------] 8 tests from WithParameters/BiasTest 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/4 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/5 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (1 ms) 27: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 27: 27: [----------] 2 tests from WithParameters/BiasStateTest 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) 27: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 27: 27: [----------] Global test environment tear-down 27: [==========] 12 tests from 4 test cases ran. (5 ms total) 27: [ PASSED ] 12 tests. 27/31 Test #27: AwhTest .......................... Passed 0.02 sec test 28 Start 28: SimdUnitTests 28: Test command: /<>/build/mpich/bin/simd-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/SimdUnitTests.xml" 28: Test timeout computed to be: 30 28: [==========] Running 288 tests from 22 test cases. 28: [----------] Global test environment set-up. 28: [----------] 9 tests from SimdBootstrapTest 28: [ RUN ] SimdBootstrapTest.loadStore 28: [ OK ] SimdBootstrapTest.loadStore (0 ms) 28: [ RUN ] SimdBootstrapTest.loadU 28: [ OK ] SimdBootstrapTest.loadU (0 ms) 28: [ RUN ] SimdBootstrapTest.storeU 28: [ OK ] SimdBootstrapTest.storeU (0 ms) 28: [ RUN ] SimdBootstrapTest.loadStoreI 28: [ OK ] SimdBootstrapTest.loadStoreI (0 ms) 28: [ RUN ] SimdBootstrapTest.loadUI 28: [ OK ] SimdBootstrapTest.loadUI (0 ms) 28: [ RUN ] SimdBootstrapTest.storeUI 28: [ OK ] SimdBootstrapTest.storeUI (0 ms) 28: [ RUN ] SimdBootstrapTest.simd4LoadStore 28: [ OK ] SimdBootstrapTest.simd4LoadStore (0 ms) 28: [ RUN ] SimdBootstrapTest.simd4LoadU 28: [ OK ] SimdBootstrapTest.simd4LoadU (0 ms) 28: [ RUN ] SimdBootstrapTest.simd4StoreU 28: [ OK ] SimdBootstrapTest.simd4StoreU (0 ms) 28: [----------] 9 tests from SimdBootstrapTest (0 ms total) 28: 28: [----------] 1 test from SimdTest 28: [ RUN ] SimdTest.GmxAligned 28: [ OK ] SimdTest.GmxAligned (0 ms) 28: [----------] 1 test from SimdTest (0 ms total) 28: 28: [----------] 42 tests from SimdFloatingpointTest 28: [ RUN ] SimdFloatingpointTest.setZero 28: [ OK ] SimdFloatingpointTest.setZero (0 ms) 28: [ RUN ] SimdFloatingpointTest.set 28: [ OK ] SimdFloatingpointTest.set (0 ms) 28: [ RUN ] SimdFloatingpointTest.add 28: [ OK ] SimdFloatingpointTest.add (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskAdd 28: [ OK ] SimdFloatingpointTest.maskAdd (0 ms) 28: [ RUN ] SimdFloatingpointTest.sub 28: [ OK ] SimdFloatingpointTest.sub (0 ms) 28: [ RUN ] SimdFloatingpointTest.mul 28: [ OK ] SimdFloatingpointTest.mul (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzMul 28: [ OK ] SimdFloatingpointTest.maskzMul (0 ms) 28: [ RUN ] SimdFloatingpointTest.fma 28: [ OK ] SimdFloatingpointTest.fma (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzFma 28: [ OK ] SimdFloatingpointTest.maskzFma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fms 28: [ OK ] SimdFloatingpointTest.fms (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnma 28: [ OK ] SimdFloatingpointTest.fnma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnms 28: [ OK ] SimdFloatingpointTest.fnms (0 ms) 28: [ RUN ] SimdFloatingpointTest.abs 28: [ OK ] SimdFloatingpointTest.abs (0 ms) 28: [ RUN ] SimdFloatingpointTest.neg 28: [ OK ] SimdFloatingpointTest.neg (0 ms) 28: [ RUN ] SimdFloatingpointTest.and 28: [ OK ] SimdFloatingpointTest.and (0 ms) 28: [ RUN ] SimdFloatingpointTest.or 28: [ OK ] SimdFloatingpointTest.or (0 ms) 28: [ RUN ] SimdFloatingpointTest.xor 28: [ OK ] SimdFloatingpointTest.xor (0 ms) 28: [ RUN ] SimdFloatingpointTest.andNot 28: [ OK ] SimdFloatingpointTest.andNot (0 ms) 28: [ RUN ] SimdFloatingpointTest.max 28: [ OK ] SimdFloatingpointTest.max (0 ms) 28: [ RUN ] SimdFloatingpointTest.min 28: [ OK ] SimdFloatingpointTest.min (0 ms) 28: [ RUN ] SimdFloatingpointTest.round 28: [ OK ] SimdFloatingpointTest.round (0 ms) 28: [ RUN ] SimdFloatingpointTest.roundMode 28: [ OK ] SimdFloatingpointTest.roundMode (0 ms) 28: [ RUN ] SimdFloatingpointTest.trunc 28: [ OK ] SimdFloatingpointTest.trunc (0 ms) 28: [ RUN ] SimdFloatingpointTest.frexp 28: [ OK ] SimdFloatingpointTest.frexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.ldexp 28: [ OK ] SimdFloatingpointTest.ldexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.rsqrt 28: [ OK ] SimdFloatingpointTest.rsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRsqrt 28: [ OK ] SimdFloatingpointTest.maskzRsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.rcp 28: [ OK ] SimdFloatingpointTest.rcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRcp 28: [ OK ] SimdFloatingpointTest.maskzRcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpEqAndSelectByMask 28: [ OK ] SimdFloatingpointTest.cmpEqAndSelectByMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.selectByNotMask 28: [ OK ] SimdFloatingpointTest.selectByNotMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpNe 28: [ OK ] SimdFloatingpointTest.cmpNe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLe 28: [ OK ] SimdFloatingpointTest.cmpLe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLt 28: [ OK ] SimdFloatingpointTest.cmpLt (0 ms) 28: [ RUN ] SimdFloatingpointTest.testBits 28: [ OK ] SimdFloatingpointTest.testBits (0 ms) 28: [ RUN ] SimdFloatingpointTest.andB 28: [ OK ] SimdFloatingpointTest.andB (0 ms) 28: [ RUN ] SimdFloatingpointTest.orB 28: [ OK ] SimdFloatingpointTest.orB (0 ms) 28: [ RUN ] SimdFloatingpointTest.anyTrueB 28: [ OK ] SimdFloatingpointTest.anyTrueB (0 ms) 28: [ RUN ] SimdFloatingpointTest.blend 28: [ OK ] SimdFloatingpointTest.blend (0 ms) 28: [ RUN ] SimdFloatingpointTest.reduce 28: [ OK ] SimdFloatingpointTest.reduce (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 28: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 28: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) 28: [----------] 42 tests from SimdFloatingpointTest (2 ms total) 28: 28: [----------] 16 tests from SimdFloatingpointUtilTest 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterStoreU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterStoreU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.expandScalarsToTriplets 28: [ OK ] SimdFloatingpointUtilTest.expandScalarsToTriplets (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.reduceIncr4Sum 28: [ OK ] SimdFloatingpointUtilTest.reduceIncr4Sum (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.loadUNDuplicate4 28: [ OK ] SimdFloatingpointUtilTest.loadUNDuplicate4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.load4DuplicateN 28: [ OK ] SimdFloatingpointUtilTest.load4DuplicateN (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.loadU4NOffset 28: [ OK ] SimdFloatingpointUtilTest.loadU4NOffset (0 ms) 28: [----------] 16 tests from SimdFloatingpointUtilTest (1 ms total) 28: 28: [----------] 3 tests from SimdVectorOperationsTest 28: [ RUN ] SimdVectorOperationsTest.iprod 28: [ OK ] SimdVectorOperationsTest.iprod (0 ms) 28: [ RUN ] SimdVectorOperationsTest.norm2 28: [ OK ] SimdVectorOperationsTest.norm2 (0 ms) 28: [ RUN ] SimdVectorOperationsTest.cprod 28: [ OK ] SimdVectorOperationsTest.cprod (0 ms) 28: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 28: 28: [----------] 56 tests from SimdMathTest 28: [ RUN ] SimdMathTest.generateTestPointsFloat 28: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) 28: [ RUN ] SimdMathTest.copysign 28: [ OK ] SimdMathTest.copysign (0 ms) 28: [ RUN ] SimdMathTest.invsqrt 28: [ OK ] SimdMathTest.invsqrt (0 ms) 28: [ RUN ] SimdMathTest.maskzInvsqrt 28: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPair 28: [ OK ] SimdMathTest.invsqrtPair (0 ms) 28: [ RUN ] SimdMathTest.sqrt 28: [ OK ] SimdMathTest.sqrt (1 ms) 28: [ RUN ] SimdMathTest.sqrtUnsafe 28: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 28: [ RUN ] SimdMathTest.inv 28: [ OK ] SimdMathTest.inv (1 ms) 28: [ RUN ] SimdMathTest.maskzInv 28: [ OK ] SimdMathTest.maskzInv (0 ms) 28: [ RUN ] SimdMathTest.cbrt 28: [ OK ] SimdMathTest.cbrt (0 ms) 28: [ RUN ] SimdMathTest.invcbrt 28: [ OK ] SimdMathTest.invcbrt (1 ms) 28: [ RUN ] SimdMathTest.log2 28: [ OK ] SimdMathTest.log2 (0 ms) 28: [ RUN ] SimdMathTest.log 28: [ OK ] SimdMathTest.log (1 ms) 28: [ RUN ] SimdMathTest.exp2 28: [ OK ] SimdMathTest.exp2 (0 ms) 28: [ RUN ] SimdMathTest.exp2Unsafe 28: [ OK ] SimdMathTest.exp2Unsafe (1 ms) 28: [ RUN ] SimdMathTest.exp 28: [ OK ] SimdMathTest.exp (1 ms) 28: [ RUN ] SimdMathTest.expUnsafe 28: [ OK ] SimdMathTest.expUnsafe (0 ms) 28: [ RUN ] SimdMathTest.pow 28: [ OK ] SimdMathTest.pow (0 ms) 28: [ RUN ] SimdMathTest.powUnsafe 28: [ OK ] SimdMathTest.powUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erf 28: [ OK ] SimdMathTest.erf (0 ms) 28: [ RUN ] SimdMathTest.erfc 28: [ OK ] SimdMathTest.erfc (1 ms) 28: [ RUN ] SimdMathTest.sin 28: [ OK ] SimdMathTest.sin (0 ms) 28: [ RUN ] SimdMathTest.cos 28: [ OK ] SimdMathTest.cos (1 ms) 28: [ RUN ] SimdMathTest.tan 28: [ OK ] SimdMathTest.tan (1 ms) 28: [ RUN ] SimdMathTest.asin 28: [ OK ] SimdMathTest.asin (0 ms) 28: [ RUN ] SimdMathTest.acos 28: [ OK ] SimdMathTest.acos (0 ms) 28: [ RUN ] SimdMathTest.atan 28: [ OK ] SimdMathTest.atan (1 ms) 28: [ RUN ] SimdMathTest.atan2 28: [ OK ] SimdMathTest.atan2 (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrection 28: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrection 28: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 28: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracy 28: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.invSingleAccuracy 28: [ OK ] SimdMathTest.invSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.cbrtSingleAccuracy 28: [ OK ] SimdMathTest.cbrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 28: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.log2SingleAccuracy 28: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.logSingleAccuracy 28: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracy 28: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 28: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracy 28: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracy 28: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erfSingleAccuracy 28: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.erfcSingleAccuracy 28: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.sinSingleAccuracy 28: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cosSingleAccuracy 28: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.tanSingleAccuracy 28: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.asinSingleAccuracy 28: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.acosSingleAccuracy 28: [ OK ] SimdMathTest.acosSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.atanSingleAccuracy 28: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.atan2SingleAccuracy 28: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 28: [----------] 56 tests from SimdMathTest (22 ms total) 28: 28: [----------] 1 test from EmptyArrayRefTest 28: [ RUN ] EmptyArrayRefTest.IsEmpty 28: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 28: [----------] 1 test from EmptyArrayRefTest (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/0 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/1 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/2 (1 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/3 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/0.Assignment 28: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/1.Assignment 28: [ OK ] ArrayRefReadWriteTest/1.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/1 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/0.Basic 28: [ OK ] ArrayRefArithmeticTest/0.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/1.Basic 28: [ OK ] ArrayRefArithmeticTest/1.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/1 (0 ms total) 28: 28: [----------] 23 tests from SimdIntegerTest 28: [ RUN ] SimdIntegerTest.setZero 28: [ OK ] SimdIntegerTest.setZero (0 ms) 28: [ RUN ] SimdIntegerTest.set 28: [ OK ] SimdIntegerTest.set (0 ms) 28: [ RUN ] SimdIntegerTest.add 28: [ OK ] SimdIntegerTest.add (0 ms) 28: [ RUN ] SimdIntegerTest.sub 28: [ OK ] SimdIntegerTest.sub (0 ms) 28: [ RUN ] SimdIntegerTest.mul 28: [ OK ] SimdIntegerTest.mul (0 ms) 28: [ RUN ] SimdIntegerTest.and 28: [ OK ] SimdIntegerTest.and (0 ms) 28: [ RUN ] SimdIntegerTest.andNot 28: [ OK ] SimdIntegerTest.andNot (0 ms) 28: [ RUN ] SimdIntegerTest.or 28: [ OK ] SimdIntegerTest.or (0 ms) 28: [ RUN ] SimdIntegerTest.xor 28: [ OK ] SimdIntegerTest.xor (0 ms) 28: [ RUN ] SimdIntegerTest.extract 28: [ OK ] SimdIntegerTest.extract (0 ms) 28: [ RUN ] SimdIntegerTest.cvtR2I 28: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvttR2I 28: [ OK ] SimdIntegerTest.cvttR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvtI2R 28: [ OK ] SimdIntegerTest.cvtI2R (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectNotMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectNotMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpLt 28: [ OK ] SimdIntegerTest.cmpLt (0 ms) 28: [ RUN ] SimdIntegerTest.testBits 28: [ OK ] SimdIntegerTest.testBits (0 ms) 28: [ RUN ] SimdIntegerTest.andB 28: [ OK ] SimdIntegerTest.andB (0 ms) 28: [ RUN ] SimdIntegerTest.orB 28: [ OK ] SimdIntegerTest.orB (0 ms) 28: [ RUN ] SimdIntegerTest.anyTrue 28: [ OK ] SimdIntegerTest.anyTrue (0 ms) 28: [ RUN ] SimdIntegerTest.blend 28: [ OK ] SimdIntegerTest.blend (0 ms) 28: [ RUN ] SimdIntegerTest.cvtB2IB 28: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 28: [ RUN ] SimdIntegerTest.cvtIB2B 28: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) 28: [----------] 23 tests from SimdIntegerTest (1 ms total) 28: 28: [----------] 32 tests from Simd4FloatingpointTest 28: [ RUN ] Simd4FloatingpointTest.setZero 28: [ OK ] Simd4FloatingpointTest.setZero (0 ms) 28: [ RUN ] Simd4FloatingpointTest.set 28: [ OK ] Simd4FloatingpointTest.set (0 ms) 28: [ RUN ] Simd4FloatingpointTest.add 28: [ OK ] Simd4FloatingpointTest.add (0 ms) 28: [ RUN ] Simd4FloatingpointTest.sub 28: [ OK ] Simd4FloatingpointTest.sub (0 ms) 28: [ RUN ] Simd4FloatingpointTest.mul 28: [ OK ] Simd4FloatingpointTest.mul (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fma 28: [ OK ] Simd4FloatingpointTest.fma (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fms 28: [ OK ] Simd4FloatingpointTest.fms (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fnma 28: [ OK ] Simd4FloatingpointTest.fnma (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fnms 28: [ OK ] Simd4FloatingpointTest.fnms (0 ms) 28: [ RUN ] Simd4FloatingpointTest.abs 28: [ OK ] Simd4FloatingpointTest.abs (0 ms) 28: [ RUN ] Simd4FloatingpointTest.neg 28: [ OK ] Simd4FloatingpointTest.neg (0 ms) 28: [ RUN ] Simd4FloatingpointTest.and 28: [ OK ] Simd4FloatingpointTest.and (0 ms) 28: [ RUN ] Simd4FloatingpointTest.or 28: [ OK ] Simd4FloatingpointTest.or (0 ms) 28: [ RUN ] Simd4FloatingpointTest.xor 28: [ OK ] Simd4FloatingpointTest.xor (0 ms) 28: [ RUN ] Simd4FloatingpointTest.andNot 28: [ OK ] Simd4FloatingpointTest.andNot (0 ms) 28: [ RUN ] Simd4FloatingpointTest.max 28: [ OK ] Simd4FloatingpointTest.max (0 ms) 28: [ RUN ] Simd4FloatingpointTest.min 28: [ OK ] Simd4FloatingpointTest.min (0 ms) 28: [ RUN ] Simd4FloatingpointTest.round 28: [ OK ] Simd4FloatingpointTest.round (0 ms) 28: [ RUN ] Simd4FloatingpointTest.trunc 28: [ OK ] Simd4FloatingpointTest.trunc (0 ms) 28: [ RUN ] Simd4FloatingpointTest.gmxSimd4RsqrtR 28: [ OK ] Simd4FloatingpointTest.gmxSimd4RsqrtR (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpEqAndSelectByMask 28: [ OK ] Simd4FloatingpointTest.cmpEqAndSelectByMask (0 ms) 28: [ RUN ] Simd4FloatingpointTest.selectByNotMask 28: [ OK ] Simd4FloatingpointTest.selectByNotMask (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpNe 28: [ OK ] Simd4FloatingpointTest.cmpNe (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpLe 28: [ OK ] Simd4FloatingpointTest.cmpLe (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpLt 28: [ OK ] Simd4FloatingpointTest.cmpLt (0 ms) 28: [ RUN ] Simd4FloatingpointTest.andB 28: [ OK ] Simd4FloatingpointTest.andB (0 ms) 28: [ RUN ] Simd4FloatingpointTest.orB 28: [ OK ] Simd4FloatingpointTest.orB (0 ms) 28: [ RUN ] Simd4FloatingpointTest.anyTrue 28: [ OK ] Simd4FloatingpointTest.anyTrue (0 ms) 28: [ RUN ] Simd4FloatingpointTest.blend 28: [ OK ] Simd4FloatingpointTest.blend (0 ms) 28: [ RUN ] Simd4FloatingpointTest.reduce 28: [ OK ] Simd4FloatingpointTest.reduce (0 ms) 28: [ RUN ] Simd4FloatingpointTest.dotProduct 28: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 28: [ RUN ] Simd4FloatingpointTest.transpose 28: [ OK ] Simd4FloatingpointTest.transpose (0 ms) 28: [----------] 32 tests from Simd4FloatingpointTest (2 ms total) 28: 28: [----------] 1 test from Simd4VectorOperationsTest 28: [ RUN ] Simd4VectorOperationsTest.norm2 28: [ OK ] Simd4VectorOperationsTest.norm2 (0 ms) 28: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 28: 28: [----------] 2 tests from Simd4MathTest 28: [ RUN ] Simd4MathTest.invsqrt 28: [ OK ] Simd4MathTest.invsqrt (0 ms) 28: [ RUN ] Simd4MathTest.invsqrtSingleAccuracy 28: [ OK ] Simd4MathTest.invsqrtSingleAccuracy (0 ms) 28: [----------] 2 tests from Simd4MathTest (0 ms total) 28: 28: [----------] 41 tests from SimdScalarTest 28: [ RUN ] SimdScalarTest.load 28: [ OK ] SimdScalarTest.load (0 ms) 28: [ RUN ] SimdScalarTest.loadU 28: [ OK ] SimdScalarTest.loadU (0 ms) 28: [ RUN ] SimdScalarTest.store 28: [ OK ] SimdScalarTest.store (0 ms) 28: [ RUN ] SimdScalarTest.storeU 28: [ OK ] SimdScalarTest.storeU (0 ms) 28: [ RUN ] SimdScalarTest.setZero 28: [ OK ] SimdScalarTest.setZero (0 ms) 28: [ RUN ] SimdScalarTest.andNot 28: [ OK ] SimdScalarTest.andNot (0 ms) 28: [ RUN ] SimdScalarTest.fma 28: [ OK ] SimdScalarTest.fma (0 ms) 28: [ RUN ] SimdScalarTest.fms 28: [ OK ] SimdScalarTest.fms (0 ms) 28: [ RUN ] SimdScalarTest.fnma 28: [ OK ] SimdScalarTest.fnma (0 ms) 28: [ RUN ] SimdScalarTest.fnms 28: [ OK ] SimdScalarTest.fnms (0 ms) 28: [ RUN ] SimdScalarTest.maskAdd 28: [ OK ] SimdScalarTest.maskAdd (0 ms) 28: [ RUN ] SimdScalarTest.maskzMul 28: [ OK ] SimdScalarTest.maskzMul (0 ms) 28: [ RUN ] SimdScalarTest.maskzFma 28: [ OK ] SimdScalarTest.maskzFma (0 ms) 28: [ RUN ] SimdScalarTest.abs 28: [ OK ] SimdScalarTest.abs (0 ms) 28: [ RUN ] SimdScalarTest.max 28: [ OK ] SimdScalarTest.max (0 ms) 28: [ RUN ] SimdScalarTest.min 28: [ OK ] SimdScalarTest.min (0 ms) 28: [ RUN ] SimdScalarTest.round 28: [ OK ] SimdScalarTest.round (0 ms) 28: [ RUN ] SimdScalarTest.trunc 28: [ OK ] SimdScalarTest.trunc (0 ms) 28: [ RUN ] SimdScalarTest.reduce 28: [ OK ] SimdScalarTest.reduce (0 ms) 28: [ RUN ] SimdScalarTest.testBits 28: [ OK ] SimdScalarTest.testBits (0 ms) 28: [ RUN ] SimdScalarTest.anyTrue 28: [ OK ] SimdScalarTest.anyTrue (0 ms) 28: [ RUN ] SimdScalarTest.selectByMask 28: [ OK ] SimdScalarTest.selectByMask (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMask 28: [ OK ] SimdScalarTest.selectByNotMask (0 ms) 28: [ RUN ] SimdScalarTest.blend 28: [ OK ] SimdScalarTest.blend (0 ms) 28: [ RUN ] SimdScalarTest.cvtR2I 28: [ OK ] SimdScalarTest.cvtR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvttR2I 28: [ OK ] SimdScalarTest.cvttR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvtI2R 28: [ OK ] SimdScalarTest.cvtI2R (0 ms) 28: [ RUN ] SimdScalarTest.cvtF2D 28: [ OK ] SimdScalarTest.cvtF2D (0 ms) 28: [ RUN ] SimdScalarTest.cvtD2D 28: [ OK ] SimdScalarTest.cvtD2D (0 ms) 28: [ RUN ] SimdScalarTest.loadI 28: [ OK ] SimdScalarTest.loadI (0 ms) 28: [ RUN ] SimdScalarTest.loadUI 28: [ OK ] SimdScalarTest.loadUI (0 ms) 28: [ RUN ] SimdScalarTest.storeI 28: [ OK ] SimdScalarTest.storeI (0 ms) 28: [ RUN ] SimdScalarTest.storeUI 28: [ OK ] SimdScalarTest.storeUI (0 ms) 28: [ RUN ] SimdScalarTest.andNotI 28: [ OK ] SimdScalarTest.andNotI (0 ms) 28: [ RUN ] SimdScalarTest.testBitsI 28: [ OK ] SimdScalarTest.testBitsI (0 ms) 28: [ RUN ] SimdScalarTest.selectByMaskI 28: [ OK ] SimdScalarTest.selectByMaskI (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMaskI 28: [ OK ] SimdScalarTest.selectByNotMaskI (0 ms) 28: [ RUN ] SimdScalarTest.blendI 28: [ OK ] SimdScalarTest.blendI (0 ms) 28: [ RUN ] SimdScalarTest.cvtB2IB 28: [ OK ] SimdScalarTest.cvtB2IB (0 ms) 28: [ RUN ] SimdScalarTest.cvtIB2B 28: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 28: [ RUN ] SimdScalarTest.expandScalarsToTriplets 28: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) 28: [----------] 41 tests from SimdScalarTest (2 ms total) 28: 28: [----------] 8 tests from SimdScalarUtilTest 28: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterStoreU 28: [ OK ] SimdScalarUtilTest.transposeScatterStoreU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterIncrU 28: [ OK ] SimdScalarUtilTest.transposeScatterIncrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterDecrU 28: [ OK ] SimdScalarUtilTest.transposeScatterDecrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.reduceIncr4ReturnSum 28: [ OK ] SimdScalarUtilTest.reduceIncr4ReturnSum (0 ms) 28: [----------] 8 tests from SimdScalarUtilTest (0 ms total) 28: 28: [----------] 37 tests from SimdScalarMathTest 28: [ RUN ] SimdScalarMathTest.copysign 28: [ OK ] SimdScalarMathTest.copysign (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPair 28: [ OK ] SimdScalarMathTest.invsqrtPair (0 ms) 28: [ RUN ] SimdScalarMathTest.inv 28: [ OK ] SimdScalarMathTest.inv (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrt 28: [ OK ] SimdScalarMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdScalarMathTest.log 28: [ OK ] SimdScalarMathTest.log (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2 28: [ OK ] SimdScalarMathTest.exp2 (0 ms) 28: [ RUN ] SimdScalarMathTest.exp 28: [ OK ] SimdScalarMathTest.exp (0 ms) 28: [ RUN ] SimdScalarMathTest.erf 28: [ OK ] SimdScalarMathTest.erf (0 ms) 28: [ RUN ] SimdScalarMathTest.erfc 28: [ OK ] SimdScalarMathTest.erfc (0 ms) 28: [ RUN ] SimdScalarMathTest.sincos 28: [ OK ] SimdScalarMathTest.sincos (0 ms) 28: [ RUN ] SimdScalarMathTest.sin 28: [ OK ] SimdScalarMathTest.sin (0 ms) 28: [ RUN ] SimdScalarMathTest.cos 28: [ OK ] SimdScalarMathTest.cos (0 ms) 28: [ RUN ] SimdScalarMathTest.tan 28: [ OK ] SimdScalarMathTest.tan (0 ms) 28: [ RUN ] SimdScalarMathTest.asin 28: [ OK ] SimdScalarMathTest.asin (0 ms) 28: [ RUN ] SimdScalarMathTest.acos 28: [ OK ] SimdScalarMathTest.acos (0 ms) 28: [ RUN ] SimdScalarMathTest.atan 28: [ OK ] SimdScalarMathTest.atan (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2 28: [ OK ] SimdScalarMathTest.atan2 (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrection 28: [ OK ] SimdScalarMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrection 28: [ OK ] SimdScalarMathTest.pmePotentialCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdScalarMathTest.invsqrtPairSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.invSingleAccuracy 28: [ OK ] SimdScalarMathTest.invSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy 28: [ OK ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.logSingleAccuracy 28: [ OK ] SimdScalarMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2SingleAccuracy 28: [ OK ] SimdScalarMathTest.exp2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.expSingleAccuracy 28: [ OK ] SimdScalarMathTest.expSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfcSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfcSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sincosSingleAccuracy 28: [ OK ] SimdScalarMathTest.sincosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sinSingleAccuracy 28: [ OK ] SimdScalarMathTest.sinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.cosSingleAccuracy 28: [ OK ] SimdScalarMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.tanSingleAccuracy 28: [ OK ] SimdScalarMathTest.tanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.asinSingleAccuracy 28: [ OK ] SimdScalarMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.acosSingleAccuracy 28: [ OK ] SimdScalarMathTest.acosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atanSingleAccuracy 28: [ OK ] SimdScalarMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2SingleAccuracy 28: [ OK ] SimdScalarMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 28: [----------] 37 tests from SimdScalarMathTest (2 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 288 tests from 22 test cases ran. (33 ms total) 28: [ PASSED ] 288 tests. 28/31 Test #28: SimdUnitTests .................... Passed 0.05 sec test 29 Start 29: CompatibilityHelpersTests 29: Test command: /<>/build/mpich/bin/compat-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/CompatibilityHelpersTests.xml" 29: Test timeout computed to be: 30 29: [==========] Running 170 tests from 12 test cases. 29: [----------] Global test environment set-up. 29: [----------] 45 tests from OptionalTest 29: [ RUN ] OptionalTest.UnionCanContainNonPodTypes 29: [ OK ] OptionalTest.UnionCanContainNonPodTypes (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructEmpty 29: [ OK ] OptionalTest.CanDefaultConstructEmpty (0 ms) 29: [ RUN ] OptionalTest.CanConstructFromNullopt 29: [ OK ] OptionalTest.CanConstructFromNullopt (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType 29: [ OK ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteral 29: [ OK ] OptionalTest.CanCopyConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteralConverting 29: [ OK ] OptionalTest.CanCopyConstructFromLiteralConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValue 29: [ OK ] OptionalTest.CanCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValueConverting 29: [ OK ] OptionalTest.CanCopyConstructFromValueConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValue 29: [ OK ] OptionalTest.CanMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceConstructFromLiteral 29: [ OK ] OptionalTest.CanInPlaceConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanAssignNulloptToDisengage 29: [ OK ] OptionalTest.CanAssignNulloptToDisengage (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromLiteral 29: [ OK ] OptionalTest.CanCopyAssignFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromValue 29: [ OK ] OptionalTest.CanCopyAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignFromValue 29: [ OK ] OptionalTest.CanMoveAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanResetContent 29: [ OK ] OptionalTest.CanResetContent (0 ms) 29: [ RUN ] OptionalTest.ProvidesRelationalOperators 29: [ OK ] OptionalTest.ProvidesRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.ProvidesMixedTypeRelationalOperators 29: [ OK ] OptionalTest.ProvidesMixedTypeRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.CanProduceHash 29: [ OK ] OptionalTest.CanProduceHash (0 ms) 29: [ RUN ] OptionalTest.ShowAlignmentDependingOnBaseType 29: alignment_of: 1 29: alignment_of: 2 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 16 29: alignment_of: 1 29: [ OK ] OptionalTest.ShowAlignmentDependingOnBaseType (0 ms) 29: [ RUN ] OptionalTest.ShowSizeDependingOnBaseType 29: sizeof( nonstd::optional_lite::detail::storage_t ): 1 29: sizeof( optional ): 2 (1) 29: sizeof( optional ): 4 (2) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 32 (16) 29: sizeof( optional ): 2 (1) 29: [ OK ] OptionalTest.ShowSizeDependingOnBaseType (1 ms) 29: [----------] 45 tests from OptionalTest (3 ms total) 29: 29: [----------] 7 tests from MakeOptionalTest 29: [ RUN ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] MakeOptionalTest.CanCopyConstruct 29: [ OK ] MakeOptionalTest.CanCopyConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanMoveConstruct 29: [ OK ] MakeOptionalTest.CanMoveConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments (0 ms) 29: [----------] 7 tests from MakeOptionalTest (0 ms total) 29: 29: [----------] 4 tests from OptionalMemberSwapTest 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged (0 ms) 29: [----------] 4 tests from OptionalMemberSwapTest (0 ms total) 29: 29: [----------] 4 tests from OptionalImplicitValueTest 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueNonConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst (0 ms) 29: [----------] 4 tests from OptionalImplicitValueTest (0 ms total) 29: 29: [----------] 20 tests from OptionalIntValueTest 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool 29: [ OK ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged (0 ms) 29: [----------] 20 tests from OptionalIntValueTest (2 ms total) 29: 29: [----------] 1 test from NotNullConstruction 29: [ RUN ] NotNullConstruction.Works 29: [ OK ] NotNullConstruction.Works (0 ms) 29: [----------] 1 test from NotNullConstruction (0 ms total) 29: 29: [----------] 1 test from NotNullCasting 29: [ RUN ] NotNullCasting.Works 29: [ OK ] NotNullCasting.Works (0 ms) 29: [----------] 1 test from NotNullCasting (0 ms total) 29: 29: [----------] 1 test from NotNullAssignment 29: [ RUN ] NotNullAssignment.Works 29: [ OK ] NotNullAssignment.Works (0 ms) 29: [----------] 1 test from NotNullAssignment (0 ms total) 29: 29: [----------] 1 test from MakeNotNull 29: [ RUN ] MakeNotNull.Works 29: [ OK ] MakeNotNull.Works (0 ms) 29: [----------] 1 test from MakeNotNull (0 ms total) 29: 29: [----------] 1 test from NotNull 29: [ RUN ] NotNull.WorksInContainers 29: [ OK ] NotNull.WorksInContainers (0 ms) 29: [----------] 1 test from NotNull (0 ms total) 29: 29: [----------] 80 tests from StringViewTest 29: [ RUN ] StringViewTest.CanDefaultConstructEmptyView 29: [ OK ] StringViewTest.CanDefaultConstructEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromPointerAndSize 29: [ OK ] StringViewTest.CanConstructFromPointerAndSize (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromCString 29: [ OK ] StringViewTest.CanConstructFromCString (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.AllowForwardIteration 29: [ OK ] StringViewTest.AllowForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstForwardIteration 29: [ OK ] StringViewTest.AllowConstForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowReverseIteration 29: [ OK ] StringViewTest.AllowReverseIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstReverseIteration 29: [ OK ] StringViewTest.AllowConstReverseIteration (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaSize 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaSize (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaLength 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaLength (0 ms) 29: [ RUN ] StringViewTest.CanObtainMaxSizeViaMaxSize 29: [ OK ] StringViewTest.CanObtainMaxSizeViaMaxSize (0 ms) 29: [ RUN ] StringViewTest.CanCheckForEmptyStringWithEmpty 29: [ OK ] StringViewTest.CanCheckForEmptyStringWithEmpty (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaArrayIndex 29: [ OK ] StringViewTest.CanAccessElementViaArrayIndex (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaAt 29: [ OK ] StringViewTest.CanAccessElementViaAt (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsAccess 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsAccess (0 ms) 29: [ RUN ] StringViewTest.CanAccessAllElementsViaData 29: [ OK ] StringViewTest.CanAccessAllElementsViaData (0 ms) 29: [ RUN ] StringViewTest.DataFromEmptyStringIsNullptr 29: [ OK ] StringViewTest.DataFromEmptyStringIsNullptr (0 ms) 29: [ RUN ] StringViewTest.CanRemovePrefix 29: [ OK ] StringViewTest.CanRemovePrefix (0 ms) 29: [ RUN ] StringViewTest.CanRemoveSuffix 29: [ OK ] StringViewTest.CanRemoveSuffix (0 ms) 29: [ RUN ] StringViewTest.CanSwapWithOtherView 29: [ OK ] StringViewTest.CanSwapWithOtherView (0 ms) 29: [ RUN ] StringViewTest.CanCopySubstringWithCopy 29: [ OK ] StringViewTest.CanCopySubstringWithCopy (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsCopy 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsCopy (0 ms) 29: [ RUN ] StringViewTest.CanObtainSubstringWithSubstr 29: [ OK ] StringViewTest.CanObtainSubstringWithSubstr (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsSubstr 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsSubstr (0 ms) 29: [ RUN ] StringViewTest.CanLexicallyCompareViewWithCompare 29: [ OK ] StringViewTest.CanLexicallyCompareViewWithCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareEmptyViewsWIthCompare 29: [ OK ] StringViewTest.CanCompareEmptyViewsWIthCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixViewViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixViewViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCStringViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCStringViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixViewViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixViewViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCStringViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCStringViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharacter 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNotFoundCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNotFoundCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSV 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SV 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCompareToViews 29: [ OK ] StringViewTest.CanCompareToViews (0 ms) 29: [ RUN ] StringViewTest.CanCompareViewToImplicitlyConvertedView 29: [ OK ] StringViewTest.CanCompareViewToImplicitlyConvertedView (0 ms) 29: [ RUN ] StringViewTest.EmptyViewsCompareAsEqual 29: [ OK ] StringViewTest.EmptyViewsCompareAsEqual (0 ms) 29: [ RUN ] StringViewTest.CanPrintViewToPutputStream 29: [ OK ] StringViewTest.CanPrintViewToPutputStream (0 ms) 29: [ RUN ] StringViewTest.HashOfViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfWStringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfWStringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString (0 ms) 29: [----------] 80 tests from StringViewTest (4 ms total) 29: 29: [----------] 5 tests from StringViewExtensionTest 29: [ RUN ] StringViewExtensionTest.CanConstructViewFromString 29: [ OK ] StringViewExtensionTest.CanConstructViewFromString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToString 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView (0 ms) 29: [----------] 5 tests from StringViewExtensionTest (0 ms total) 29: 29: [----------] Global test environment tear-down 29: [==========] 170 tests from 12 test cases ran. (9 ms total) 29: [ PASSED ] 170 tests. 29/31 Test #29: CompatibilityHelpersTests ........ Passed 0.02 sec test 30 Start 30: FileIOTests 30: Test command: /<>/build/mpich/bin/fileio-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/FileIOTests.xml" 30: Test timeout computed to be: 30 30: [==========] Running 33 tests from 8 test cases. 30: [----------] Global test environment set-up. 30: [----------] 2 tests from FileMD5Test 30: [ RUN ] FileMD5Test.CanComputeMD5 30: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 30: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 30: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) 30: [----------] 2 tests from FileMD5Test (1 ms total) 30: 30: [----------] 3 tests from MrcSerializer 30: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 30: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 30: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize 30: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 30: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 30: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (0 ms) 30: [----------] 3 tests from MrcSerializer (0 ms total) 30: 30: [----------] 4 tests from MrcDensityMap 30: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 30: [ OK ] MrcDensityMap.RoundTripIsIdempotent (1 ms) 30: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent 30: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (0 ms) 30: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 30: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 30: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 30: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 30: [----------] 4 tests from MrcDensityMap (2 ms total) 30: 30: [----------] 8 tests from MrcDensityMapHeaderTest 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader 30: [ OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsCorrect 30: [ OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid 30: [ OK ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectExtents 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.IsSane 30: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) 30: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 30: 30: [----------] 9 tests from ReadTest 30: [ RUN ] ReadTest.get_eint_ReadsInteger 30: [ OK ] ReadTest.get_eint_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_eint_WarnsAboutFloat 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side '0.8' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint_WarnsAboutFloat (0 ms) 30: [ RUN ] ReadTest.get_eint_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint_WarnsAboutString (0 ms) 30: [ RUN ] ReadTest.get_eint64_ReadsInteger 30: [ OK ] ReadTest.get_eint64_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_eint64_WarnsAboutFloat 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side '0.8' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint64_WarnsAboutFloat (0 ms) 30: [ RUN ] ReadTest.get_eint64_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint64_WarnsAboutString (0 ms) 30: [ RUN ] ReadTest.get_ereal_ReadsInteger 30: [ OK ] ReadTest.get_ereal_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_ereal_ReadsFloat 30: [ OK ] ReadTest.get_ereal_ReadsFloat (0 ms) 30: [ RUN ] ReadTest.get_ereal_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not a 30: real value 30: 30: 30: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 30: [----------] 9 tests from ReadTest (0 ms total) 30: 30: [----------] 1 test from FileIOXdrSerializerTest 30: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect 30: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) 30: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) 30: 30: [----------] 2 tests from TngTest 30: [ RUN ] TngTest.CanOpenTngFile 30: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 30: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 30: [ OK ] TngTest.CanOpenTngFile (0 ms) 30: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal 30: [ OK ] TngTest.CloseBeforeOpenIsNotFatal (0 ms) 30: [----------] 2 tests from TngTest (0 ms total) 30: 30: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (1 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (1 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) 30: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 33 tests from 8 test cases ran. (7 ms total) 30: [ PASSED ] 33 tests. 30/31 Test #30: FileIOTests ...................... Passed 0.02 sec test 31 Start 31: SelectionUnitTests 31: Test command: /<>/build/mpich/bin/selection-test "--gtest_output=xml:/<>/build/mpich/Testing/Temporary/SelectionUnitTests.xml" 31: Test timeout computed to be: 30 31: [==========] Running 192 tests from 11 test cases. 31: [----------] Global test environment set-up. 31: [----------] 1 test from IndexGroupTest 31: [ RUN ] IndexGroupTest.RemovesDuplicates 31: [ OK ] IndexGroupTest.RemovesDuplicates (0 ms) 31: [----------] 1 test from IndexGroupTest (0 ms total) 31: 31: [----------] 15 tests from IndexBlockTest 31: [ RUN ] IndexBlockTest.CreatesUnknownBlock 31: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 31: [ RUN ] IndexBlockTest.CreatesAtomBlock 31: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 31: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 31: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 31: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 31: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (1 ms) 31: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 31: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesSingleBlock 31: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 31: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive 31: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 31: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) 31: [----------] 15 tests from IndexBlockTest (3 ms total) 31: 31: [----------] 11 tests from IndexMapTest 31: [ RUN ] IndexMapTest.InitializesAtomBlock 31: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 31: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 31: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 31: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (1 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 31: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 31: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 31: [ RUN ] IndexMapTest.InitializesMoleculeBlock 31: [ OK ] IndexMapTest.InitializesMoleculeBlock (1 ms) 31: [ RUN ] IndexMapTest.MapsSingleBlock 31: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 31: [ RUN ] IndexMapTest.MapsResidueBlocks 31: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 31: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 31: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 31: [ RUN ] IndexMapTest.HandlesMultipleRequests 31: [ OK ] IndexMapTest.HandlesMultipleRequests (1 ms) 31: [----------] 11 tests from IndexMapTest (3 ms total) 31: 31: [----------] 3 tests from IndexGroupsAndNamesTest 31: [ RUN ] IndexGroupsAndNamesTest.containsNames 31: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 31: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing 31: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (0 ms) 31: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 31: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (0 ms) 31: [----------] 3 tests from IndexGroupsAndNamesTest (0 ms total) 31: 31: [----------] 15 tests from NeighborhoodSearchTest 31: [ RUN ] NeighborhoodSearchTest.SimpleSearch 31: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 31: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchBox 31: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 31: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 31: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 31: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 31: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 31: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch 31: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 31: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC 31: [ OK ] NeighborhoodSearchTest.HandlesNoPBC (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesNullPBC 31: [ OK ] NeighborhoodSearchTest.HandlesNullPBC (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 31: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions 31: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 31: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (1 ms) 31: [----------] 15 tests from NeighborhoodSearchTest (62 ms total) 31: 31: [----------] 12 tests from PositionCalculationTest 31: [ RUN ] PositionCalculationTest.ComputesAtomPositions 31: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 31: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 31: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 31: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 31: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 31: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 31: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionMask 31: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 31: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 31: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 31: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 31: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) 31: [----------] 12 tests from PositionCalculationTest (3 ms total) 31: 31: [----------] 29 tests from SelectionCollectionTest 31: [ RUN ] SelectionCollectionTest.HandlesNoSelections 31: [ OK ] SelectionCollectionTest.HandlesNoSelections (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 31: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 31: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 31: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 31: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 31: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 31: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 31: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 31: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 31: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 31: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (1 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 31: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 31: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) 31: [----------] 29 tests from SelectionCollectionTest (8 ms total) 31: 31: [----------] 14 tests from SelectionCollectionInteractiveTest 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 31: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 31: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 31: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 31: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 31: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 31: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (1 ms) 31: [----------] 14 tests from SelectionCollectionInteractiveTest (6 ms total) 31: 31: [----------] 66 tests from SelectionCollectionDataTest 31: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 31: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 31: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResnr 31: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 31: [ OK ] SelectionCollectionDataTest.HandlesResIndex (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 31: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 31: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 31: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 31: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesChain 31: [ OK ] SelectionCollectionDataTest.HandlesChain (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMass 31: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesCharge 31: [ OK ] SelectionCollectionDataTest.HandlesCharge (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 31: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 31: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 31: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBeta 31: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResname 31: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 31: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 31: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (3 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 31: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 31: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 31: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 31: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 31: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 31: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 31: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 31: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 31: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 31: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 31: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 31: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 31: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 31: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 31: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 31: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 31: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 31: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 31: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 31: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 31: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 31: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 31: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 31: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 31: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 31: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 31: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 31: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 31: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 31: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 31: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 31: [----------] 66 tests from SelectionCollectionDataTest (41 ms total) 31: 31: [----------] 17 tests from SelectionOptionTest 31: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 31: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 31: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 31: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (1 ms) 31: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 31: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksEmptySelections 31: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections 31: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooManySelections 31: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 31: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 31: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesAdjuster 31: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster (1 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 31: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 31: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 31: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) 31: [----------] 17 tests from SelectionOptionTest (3 ms total) 31: 31: [----------] 9 tests from SelectionFileOptionTest 31: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile 31: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 31: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile 31: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 31: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 31: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 31: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 31: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (1 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 31: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 31: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) 31: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 31: 31: [----------] Global test environment tear-down 31: [==========] 192 tests from 11 test cases ran. (131 ms total) 31: [ PASSED ] 192 tests. 31/31 Test #31: SelectionUnitTests ............... Passed 0.14 sec 100% tests passed, 0 tests failed out of 31 Label Time Summary: GTest = 1.28 sec*proc (31 tests) MpiTest = 0.19 sec*proc (3 tests) UnitTest = 1.28 sec*proc (31 tests) Total Test time (real) = 1.30 sec /usr/bin/make -j4 -C build/mpich-dp tests make[1]: Entering directory '/<>/build/mpich-dp' /usr/bin/cmake -S/<> -B/<>/build/mpich-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests make[2]: Entering directory '/<>/build/mpich-dp' /usr/bin/cmake -S/<> -B/<>/build/mpich-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/mpich-dp/CMakeFiles 97 /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/selection /<>/build/mpich-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/<>/build/mpich-dp' make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/<>/build/mpich-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/<>/build/mpich-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/<>/build/mpich-dp' make[4]: Entering directory '/<>/build/mpich-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/<>/build/mpich-dp' [ 3%] Built target thread_mpi [ 3%] Built target tng_io_obj /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend [ 3%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/linearalgebra /<>/build/mpich-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/modularsimulator /<>/build/mpich-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/<>/build/mpich-dp' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/<>/build/mpich-dp' make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googletest /<>/build/mpich-dp /<>/build/mpich-dp/src/external/googletest/googlemock/gtest /<>/build/mpich-dp/src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich-dp' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/<>/build/mpich-dp' make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build [ 3%] Built target scanner make[4]: Entering directory '/<>/build/mpich-dp' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/<>/build/mpich-dp' [ 3%] Built target linearalgebra [ 5%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend Scanning dependencies of target gtest make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/external/googletest/googlemock/gtest && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/googletest/googletest/include -I/<>/src/external/googletest/googletest -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++14 -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /<>/src/external/googletest/googletest/src/gtest-all.cc make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/<>/build/mpich-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/<>/build/mpich-dp' [ 72%] Built target libgromacs cd /<>/build/mpich-dp/src/external/googletest/googlemock/gtest && /usr/bin/cmake -P CMakeFiles/gtest.dir/cmake_clean_target.cmake cd /<>/build/mpich-dp/src/external/googletest/googlemock/gtest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../../lib/libgtest.a CMakeFiles/gtest.dir/src/gtest-all.cc.o /usr/bin/ranlib ../../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/mpich-dp' [ 72%] Built target gtest /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googlemock /<>/build/mpich-dp /<>/build/mpich-dp/src/external/googletest/googlemock /<>/build/mpich-dp/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake --color= Scanning dependencies of target gmock make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/external/googletest/googlemock && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DGTEST_CAN_STREAM_RESULTS=0 -D_GNU_SOURCE=1 -I/<>/build/mpich-dp/src -I/<>/src -I/<>/src/external/googletest/googlemock/include -I/<>/src/external/googletest/googlemock -I/<>/src/external/googletest/googletest -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -std=c++14 -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /<>/src/external/googletest/googlemock/src/gmock-all.cc cd /<>/build/mpich-dp/src/external/googletest/googlemock && /usr/bin/cmake -P CMakeFiles/gmock.dir/cmake_clean_target.cmake cd /<>/build/mpich-dp/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmock.a CMakeFiles/gmock.dir/src/gmock-all.cc.o /usr/bin/ranlib ../../../../lib/libgmock.a make[4]: Leaving directory '/<>/build/mpich-dp' [ 73%] Built target gmock /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils /<>/build/mpich-dp /<>/build/mpich-dp/src/testutils /<>/build/mpich-dp/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake --color= Scanning dependencies of target testutils make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /<>/src/testutils/cmdlinetest.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/conftest.cpp.o -c /<>/src/testutils/conftest.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /<>/src/testutils/filematchers.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/interactivetest.cpp.o -c /<>/src/testutils/interactivetest.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/loggertest.cpp.o -c /<>/src/testutils/loggertest.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpi_printer.cpp.o -c /<>/src/testutils/mpi_printer.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpitest.cpp.o -c /<>/src/testutils/mpitest.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata.cpp.o -c /<>/src/testutils/refdata.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata_xml.cpp.o -c /<>/src/testutils/refdata_xml.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/simulationdatabase.cpp.o -c /<>/src/testutils/simulationdatabase.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stdiohelper.cpp.o -c /<>/src/testutils/stdiohelper.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stringtest.cpp.o -c /<>/src/testutils/stringtest.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testasserts.cpp.o -c /<>/src/testutils/testasserts.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfilemanager.cpp.o -c /<>/src/testutils/testfilemanager.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfileredirector.cpp.o -c /<>/src/testutils/testfileredirector.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testinit.cpp.o -c /<>/src/testutils/testinit.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testmatchers.cpp.o -c /<>/src/testutils/testmatchers.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testoptions.cpp.o -c /<>/src/testutils/testoptions.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/textblockmatchers.cpp.o -c /<>/src/testutils/textblockmatchers.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -c /<>/src/testutils/tprfilegenerator.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/xvgtest.cpp.o -c /<>/src/testutils/xvgtest.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -c /<>/src/external/tinyxml2/tinyxml2.cpp cd /<>/build/mpich-dp/src/testutils && /usr/bin/cmake -P CMakeFiles/testutils.dir/cmake_clean_target.cmake cd /<>/build/mpich-dp/src/testutils && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils.dir/link.txt --verbose=1 /usr/bin/ar qc ../../lib/libtestutils.a CMakeFiles/testutils.dir/cmdlinetest.cpp.o CMakeFiles/testutils.dir/conftest.cpp.o CMakeFiles/testutils.dir/filematchers.cpp.o CMakeFiles/testutils.dir/interactivetest.cpp.o CMakeFiles/testutils.dir/loggertest.cpp.o CMakeFiles/testutils.dir/mpi_printer.cpp.o CMakeFiles/testutils.dir/mpitest.cpp.o CMakeFiles/testutils.dir/refdata.cpp.o CMakeFiles/testutils.dir/refdata_xml.cpp.o CMakeFiles/testutils.dir/simulationdatabase.cpp.o CMakeFiles/testutils.dir/stdiohelper.cpp.o CMakeFiles/testutils.dir/stringtest.cpp.o CMakeFiles/testutils.dir/testasserts.cpp.o CMakeFiles/testutils.dir/testfilemanager.cpp.o CMakeFiles/testutils.dir/testfileredirector.cpp.o CMakeFiles/testutils.dir/testinit.cpp.o CMakeFiles/testutils.dir/testmatchers.cpp.o CMakeFiles/testutils.dir/testoptions.cpp.o CMakeFiles/testutils.dir/textblockmatchers.cpp.o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o CMakeFiles/testutils.dir/xvgtest.cpp.o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o /usr/bin/ranlib ../../lib/libtestutils.a make[4]: Leaving directory '/<>/build/mpich-dp' [ 75%] Built target testutils /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/selection/tests /<>/build/mpich-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/testutils/tests /<>/build/mpich-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/utility/tests /<>/build/mpich-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/testutils/tests /<>/build/mpich-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake --color= Scanning dependencies of target testutils-mpi-test Scanning dependencies of target utility-mpi-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp cd /<>/build/mpich-dp/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /<>/src/testutils/tests/mpitest.cpp Scanning dependencies of target selection-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build Scanning dependencies of target testutils-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /<>/src/gromacs/selection/tests/indexutil.cpp make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /<>/src/testutils/tests/interactivetest.cpp cd /<>/build/mpich-dp/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../lib/libgtest.a -lpthread /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /<>/src/testutils/tests/refdata_tests.cpp make[4]: Leaving directory '/<>/build/mpich-dp' make[4]: Leaving directory '/<>/build/mpich-dp' [ 76%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/utility/tests /<>/build/mpich-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake --color= [ 76%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdlib/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/mdlib/tests /<>/build/mpich-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake --color= Scanning dependencies of target utility-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build Scanning dependencies of target mdlib-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /<>/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /<>/src/gromacs/mdlib/tests/calc_verletbuf.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /<>/src/gromacs/mdlib/tests/constr.cpp cd /<>/build/mpich-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /<>/src/gromacs/selection/tests/nbsearch.cpp cd /<>/build/mpich-dp/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /<>/src/testutils/tests/testasserts_tests.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /<>/src/gromacs/utility/tests/arrayref.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestdata.cpp cd /<>/build/mpich-dp/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /<>/src/testutils/tests/xvgtest_tests.cpp cd /<>/build/mpich-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /<>/src/gromacs/selection/tests/poscalc.cpp cd /<>/build/mpich-dp/src/testutils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-test.dir/interactivetest.cpp.o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestrunners.cpp cd /<>/build/mpich-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /<>/src/gromacs/selection/tests/selectioncollection.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 76%] Built target testutils-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/applied_forces/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/applied_forces/tests /<>/build/mpich-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target applied_forces-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfitting.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /<>/src/gromacs/mdlib/tests/ebin.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /<>/src/gromacs/mdlib/tests/energyoutput.cpp cd /<>/build/mpich-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingoptions.cpp cd /<>/build/mpich-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrog.cpp cd /<>/build/mpich-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /<>/src/gromacs/applied_forces/tests/electricfield.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestdata.cpp cd /<>/build/mpich-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp cd /<>/build/mpich-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /<>/src/gromacs/selection/tests/selectionoption.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 76%] Built target applied_forces-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/listed_forces/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/listed_forces/tests /<>/build/mpich-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target listed_forces-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/listed_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /<>/src/gromacs/listed_forces/tests/bonded.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /<>/src/gromacs/mdlib/tests/settle.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestdata.cpp cd /<>/build/mpich-dp/src/gromacs/listed_forces/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/listed_forces-test.dir/bonded.cpp.o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestrunners.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 77%] Built target listed_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/onlinehelp/tests /<>/build/mpich-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test-shared make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /<>/src/gromacs/onlinehelp/tests/mock_helptopic.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /<>/src/gromacs/mdlib/tests/shake.cpp cd /<>/build/mpich-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /<>/src/gromacs/selection/tests/toputils.cpp cd /<>/build/mpich-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /<>/build/mpich-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/<>/build/mpich-dp' [ 77%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/domdec/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/domdec/tests /<>/build/mpich-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake --color= Scanning dependencies of target domdec-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/domdec/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /<>/src/gromacs/domdec/tests/hashedmap.cpp cd /<>/build/mpich-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /<>/src/gromacs/mdlib/tests/simulationsignal.cpp cd /<>/build/mpich-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/selection-test.dir/indexutil.cpp.o CMakeFiles/selection-test.dir/nbsearch.cpp.o CMakeFiles/selection-test.dir/poscalc.cpp.o CMakeFiles/selection-test.dir/selectioncollection.cpp.o CMakeFiles/selection-test.dir/selectionoption.cpp.o CMakeFiles/selection-test.dir/toputils.cpp.o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /<>/src/gromacs/utility/tests/bitmask32.cpp cd /<>/build/mpich-dp/src/gromacs/domdec/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /<>/src/gromacs/domdec/tests/localatomsetmanager.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroups.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 78%] Built target selection-test cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroupscog.cpp cd /<>/build/mpich-dp/src/gromacs/domdec/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /<>/src/gromacs/utility/tests/bitmask64.cpp cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /<>/src/gromacs/utility/tests/bitmask128.cpp cd /<>/build/mpich-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/domdec-test.dir/hashedmap.cpp.o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o CMakeFiles/mdlib-test.dir/constr.cpp.o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o CMakeFiles/mdlib-test.dir/ebin.cpp.o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o CMakeFiles/mdlib-test.dir/settle.cpp.o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o CMakeFiles/mdlib-test.dir/shake.cpp.o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o CMakeFiles/mdlib-test.dir/updategroups.cpp.o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 78%] Built target domdec-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/ewald/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/ewald/tests /<>/build/mpich-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake --color= Scanning dependencies of target ewald-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmebsplinetest.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /<>/src/gromacs/utility/tests/cstringutil.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /<>/src/gromacs/utility/tests/defaultinitializationallocator.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 80%] Built target mdlib-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fft/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/fft/tests /<>/build/mpich-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake --color= Scanning dependencies of target fft-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/fft/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/fft.cpp.o -c /<>/src/gromacs/fft/tests/fft.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /<>/src/gromacs/utility/tests/enumerationhelpers.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /<>/src/gromacs/utility/tests/fixedcapacityvector.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /<>/src/gromacs/utility/tests/inmemoryserializer.cpp cd /<>/build/mpich-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /<>/src/gromacs/ewald/tests/pmegathertest.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreeserializer.cpp cd /<>/build/mpich-dp/src/gromacs/fft/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fft-test.dir/fft.cpp.o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreetransform.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 80%] Built target fft-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gpu_utils/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/gpu_utils/tests /<>/build/mpich-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake --color= Scanning dependencies of target gpu_utils-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/gputest.cpp.o -c /<>/src/gromacs/gpu_utils/tests/gputest.cpp cd /<>/build/mpich-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /<>/src/gromacs/gpu_utils/tests/clfftinitializer.cpp cd /<>/build/mpich-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /<>/src/gromacs/gpu_utils/tests/hostallocator.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/logger.cpp.o -c /<>/src/gromacs/utility/tests/logger.cpp /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/hardware/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/hardware/tests /<>/build/mpich-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake --color= Scanning dependencies of target hardware-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/hardware/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /<>/src/gromacs/hardware/tests/hardwaretopology.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/mutex.cpp.o -c /<>/src/gromacs/utility/tests/mutex.cpp cd /<>/build/mpich-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesolvetest.cpp cd /<>/build/mpich-dp/src/gromacs/hardware/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 80%] Built target hardware-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/math/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/math/tests /<>/build/mpich-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake --color= Scanning dependencies of target math-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /<>/src/gromacs/math/tests/arrayrefwithpadding.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/path.cpp.o -c /<>/src/gromacs/utility/tests/path.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /<>/src/gromacs/utility/tests/stringutil.cpp cd /<>/build/mpich-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /<>/src/gromacs/math/tests/coordinatetransformation.cpp cd /<>/build/mpich-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /<>/src/gromacs/gpu_utils/tests/devicetransfers.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /<>/src/gromacs/math/tests/densityfit.cpp cd /<>/build/mpich-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gpu_utils-test.dir/gputest.cpp.o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /<>/src/gromacs/ewald/tests/pmetestcommon.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 80%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/mdrunutility/tests /<>/build/mpich-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test-shared make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /<>/src/gromacs/utility/tests/textreader.cpp cd /<>/build/mpich-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o -c /<>/src/gromacs/ewald/tests/testhardwarecontexts.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/dofit.cpp.o -c /<>/src/gromacs/math/tests/dofit.cpp cd /<>/build/mpich-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /<>/build/mpich-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/<>/build/mpich-dp' [ 80%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdspan/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/mdspan/tests /<>/build/mpich-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdspan-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /<>/src/gromacs/mdspan/tests/accessor_policy.cpp cd /<>/build/mpich-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /<>/src/gromacs/mdspan/tests/extents.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /<>/src/gromacs/math/tests/exponentialmovingaverage.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 81%] Built target ewald-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/onlinehelp/tests /<>/build/mpich-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpformat.cpp cd /<>/build/mpich-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /<>/src/gromacs/mdspan/tests/extensions.cpp cd /<>/build/mpich-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpmanager.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/functions.cpp.o -c /<>/src/gromacs/math/tests/functions.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /<>/src/gromacs/utility/tests/textwriter.cpp cd /<>/build/mpich-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /<>/src/gromacs/mdspan/tests/layouts.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /<>/src/gromacs/utility/tests/typetraits.cpp cd /<>/build/mpich-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpwritercontext.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /<>/src/gromacs/mdspan/tests/mdspan.cpp cd /<>/build/mpich-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-test.dir/alignedallocator.cpp.o CMakeFiles/utility-test.dir/arrayref.cpp.o CMakeFiles/utility-test.dir/bitmask32.cpp.o CMakeFiles/utility-test.dir/bitmask64.cpp.o CMakeFiles/utility-test.dir/bitmask128.cpp.o CMakeFiles/utility-test.dir/cstringutil.cpp.o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o CMakeFiles/utility-test.dir/logger.cpp.o CMakeFiles/utility-test.dir/mutex.cpp.o CMakeFiles/utility-test.dir/path.cpp.o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o CMakeFiles/utility-test.dir/stringutil.cpp.o CMakeFiles/utility-test.dir/textreader.cpp.o CMakeFiles/utility-test.dir/textwriter.cpp.o CMakeFiles/utility-test.dir/typetraits.cpp.o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /<>/src/gromacs/math/tests/gausstransform.cpp cd /<>/build/mpich-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 84%] Built target utility-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/options/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/options/tests /<>/build/mpich-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake --color= Scanning dependencies of target options-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /<>/src/gromacs/options/tests/abstractoptionstorage.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 85%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pbcutil/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/pbcutil/tests /<>/build/mpich-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake --color= Scanning dependencies of target pbcutil-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbc.cpp cd /<>/build/mpich-dp/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbcenums.cpp cd /<>/build/mpich-dp/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pbcutil-test.dir/pbc.cpp.o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 85%] Built target pbcutil-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/random/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/random/tests /<>/build/mpich-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake --color= Scanning dependencies of target random-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /<>/src/gromacs/random/tests/exponentialdistribution.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /<>/src/gromacs/math/tests/densityfittingforce.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /<>/src/gromacs/math/tests/invertmatrix.cpp cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /<>/src/gromacs/random/tests/gammadistribution.cpp cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /<>/src/gromacs/options/tests/filenameoption.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/matrix.cpp.o -c /<>/src/gromacs/math/tests/matrix.cpp cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /<>/src/gromacs/random/tests/normaldistribution.cpp cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /<>/src/gromacs/options/tests/filenameoptionmanager.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /<>/src/gromacs/math/tests/multidimarray.cpp cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/seed.cpp.o -c /<>/src/gromacs/random/tests/seed.cpp cd /<>/build/mpich-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /<>/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /<>/build/mpich-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o CMakeFiles/mdspan-test.dir/extents.cpp.o CMakeFiles/mdspan-test.dir/extensions.cpp.o CMakeFiles/mdspan-test.dir/layouts.cpp.o CMakeFiles/mdspan-test.dir/mdspan.cpp.o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 86%] Built target mdspan-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/restraint/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/restraint/tests /<>/build/mpich-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake --color= Scanning dependencies of target restraintpotential-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/restraint/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /<>/src/gromacs/restraint/tests/manager.cpp cd /<>/build/mpich-dp/src/gromacs/restraint/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /<>/src/gromacs/math/tests/paddedvector.cpp cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/option.cpp.o -c /<>/src/gromacs/options/tests/option.cpp cd /<>/build/mpich-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/restraintpotential-test.dir/manager.cpp.o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /<>/src/gromacs/options/tests/optionsassigner.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 86%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/tables/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/tables/tests /<>/build/mpich-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake --color= Scanning dependencies of target table-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/tables/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /<>/src/gromacs/tables/tests/splinetable.cpp cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/threefry.cpp.o -c /<>/src/gromacs/random/tests/threefry.cpp cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformintdistribution.cpp cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformrealdistribution.cpp cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /<>/src/gromacs/options/tests/repeatingsection.cpp cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/tables/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/random-test.dir/exponentialdistribution.cpp.o CMakeFiles/random-test.dir/gammadistribution.cpp.o CMakeFiles/random-test.dir/normaldistribution.cpp.o CMakeFiles/random-test.dir/seed.cpp.o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o CMakeFiles/random-test.dir/threefry.cpp.o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/table-test.dir/splinetable.cpp.o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 87%] Built target random-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/taskassignment/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/taskassignment/tests /<>/build/mpich-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake --color= Scanning dependencies of target taskassignment-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/taskassignment/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /<>/src/gromacs/taskassignment/tests/usergpuids.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 87%] Built target table-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/topology/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/topology/tests /<>/build/mpich-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake --color= Scanning dependencies of target topology-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/topology/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /<>/src/gromacs/topology/tests/exclusionblocks.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /<>/src/gromacs/math/tests/vectypes.cpp cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /<>/src/gromacs/options/tests/timeunitmanager.cpp cd /<>/build/mpich-dp/src/gromacs/topology/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /<>/src/gromacs/topology/tests/mtop.cpp cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /<>/src/gromacs/options/tests/treesupport.cpp cd /<>/build/mpich-dp/src/gromacs/topology/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /<>/src/gromacs/topology/tests/symtab.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/taskassignment/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o CMakeFiles/math-test.dir/densityfit.cpp.o CMakeFiles/math-test.dir/dofit.cpp.o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o CMakeFiles/math-test.dir/functions.cpp.o CMakeFiles/math-test.dir/gausstransform.cpp.o CMakeFiles/math-test.dir/densityfittingforce.cpp.o CMakeFiles/math-test.dir/invertmatrix.cpp.o CMakeFiles/math-test.dir/matrix.cpp.o CMakeFiles/math-test.dir/multidimarray.cpp.o CMakeFiles/math-test.dir/paddedvector.cpp.o CMakeFiles/math-test.dir/vectypes.cpp.o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/topology/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 88%] Built target math-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pulling/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/pulling/tests /<>/build/mpich-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake --color= Scanning dependencies of target pull-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/pulling/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/pull.cpp.o -c /<>/src/gromacs/pulling/tests/pull.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 89%] Built target taskassignment-test /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/awh/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/awh/tests /<>/build/mpich-dp/src/gromacs/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake --color= Scanning dependencies of target awh-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/awh/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/bias.cpp.o -c /<>/src/gromacs/awh/tests/bias.cpp cd /<>/build/mpich-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/topology-test.dir/exclusionblocks.cpp.o CMakeFiles/topology-test.dir/mtop.cpp.o CMakeFiles/topology-test.dir/symtab.cpp.o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 90%] Built target topology-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/simd/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/simd/tests /<>/build/mpich-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake --color= Scanning dependencies of target simd-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /<>/src/gromacs/simd/tests/bootstrap_loadstore.cpp cd /<>/build/mpich-dp/src/gromacs/pulling/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pull-test.dir/pull.cpp.o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/base.cpp.o -c /<>/src/gromacs/simd/tests/base.cpp cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 91%] Built target pull-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/compat/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/compat/tests /<>/build/mpich-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake --color= Scanning dependencies of target compat-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/compat/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -Wno-unused-member-function -o CMakeFiles/compat-test.dir/optional.cpp.o -c /<>/src/gromacs/compat/tests/optional.cpp cd /<>/build/mpich-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o CMakeFiles/options-test.dir/filenameoption.cpp.o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o CMakeFiles/options-test.dir/option.cpp.o CMakeFiles/options-test.dir/optionsassigner.cpp.o CMakeFiles/options-test.dir/repeatingsection.cpp.o CMakeFiles/options-test.dir/timeunitmanager.cpp.o CMakeFiles/options-test.dir/treesupport.cpp.o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd.cpp.o -c /<>/src/gromacs/simd/tests/simd.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 92%] Built target options-test cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /<>/build/mpich-dp/src/gromacs/awh/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /<>/src/gromacs/awh/tests/biasstate.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint_util.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd_vector_operations.cpp cd /<>/build/mpich-dp/src/gromacs/awh/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/grid.cpp.o -c /<>/src/gromacs/awh/tests/grid.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /<>/src/gromacs/simd/tests/simd_math.cpp cd /<>/build/mpich-dp/src/gromacs/awh/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/fileio/tests /<>/build/mpich-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake --color= Scanning dependencies of target fileio-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /<>/src/gromacs/fileio/tests/confio.cpp cd /<>/build/mpich-dp/src/gromacs/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/awh-test.dir/bias.cpp.o CMakeFiles/awh-test.dir/biasstate.cpp.o CMakeFiles/awh-test.dir/grid.cpp.o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/awh-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 93%] Built target awh-test cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /<>/src/gromacs/simd/tests/simd_memory.cpp cd /<>/build/mpich-dp/src/gromacs/compat/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /<>/src/gromacs/compat/tests/pointers.cpp cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /<>/src/gromacs/fileio/tests/filemd5.cpp cd /<>/build/mpich-dp/src/gromacs/compat/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/string_view.cpp.o -c /<>/src/gromacs/compat/tests/string_view.cpp cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /<>/src/gromacs/fileio/tests/mrcserializer.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /<>/src/gromacs/simd/tests/simd_integer.cpp cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymap.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /<>/src/gromacs/simd/tests/simd4.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd4_floatingpoint.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd4_vector_operations.cpp cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymapheader.cpp cd /<>/build/mpich-dp/src/gromacs/compat/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /<>/src/gromacs/simd/tests/simd4_math.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/commandline/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/commandline/tests /<>/build/mpich-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake --color= Scanning dependencies of target commandline-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /<>/src/gromacs/simd/tests/scalar.cpp cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /<>/src/gromacs/fileio/tests/readinp.cpp cd /<>/build/mpich-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/compat-test.dir/optional.cpp.o CMakeFiles/compat-test.dir/pointers.cpp.o CMakeFiles/compat-test.dir/string_view.cpp.o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /<>/src/gromacs/simd/tests/scalar_util.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 94%] Built target compat-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/mdrunutility/tests /<>/build/mpich-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-mpi-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /<>/src/gromacs/fileio/tests/tngio.cpp cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /<>/src/gromacs/simd/tests/scalar_math.cpp cd /<>/build/mpich-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fileio-test.dir/confio.cpp.o CMakeFiles/fileio-test.dir/filemd5.cpp.o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o CMakeFiles/fileio-test.dir/readinp.cpp.o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o CMakeFiles/fileio-test.dir/tngio.cpp.o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 95%] Built target fileio-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/mdrunutility/tests /<>/build/mpich-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /<>/build/mpich-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 95%] Built target mdrunutility-mpi-test cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o CMakeFiles/simd-test.dir/base.cpp.o CMakeFiles/simd-test.dir/simd.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd_math.cpp.o CMakeFiles/simd-test.dir/simd_memory.cpp.o CMakeFiles/simd-test.dir/simd_integer.cpp.o CMakeFiles/simd-test.dir/simd4.cpp.o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd4_math.cpp.o CMakeFiles/simd-test.dir/scalar.cpp.o CMakeFiles/simd-test.dir/scalar_util.cpp.o CMakeFiles/simd-test.dir/scalar_math.cpp.o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgtest.a -lpthread cd /<>/build/mpich-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineparser.cpp make[4]: Leaving directory '/<>/build/mpich-dp' [ 97%] Built target simd-test cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp cd /<>/build/mpich-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [ 98%] Built target mdrunutility-test cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /<>/src/gromacs/commandline/tests/filenm.cpp cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /<>/src/gromacs/commandline/tests/pargs.cpp cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.mpich -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/mpich-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/mpich-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/mpich-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.mpich -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o CMakeFiles/commandline-test.dir/filenm.cpp.o CMakeFiles/commandline-test.dir/pargs.cpp.o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a ../../../../lib/libgmock.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.mpich.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a -lpthread make[4]: Leaving directory '/<>/build/mpich-dp' [100%] Built target commandline-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<> /<>/build/mpich-dp /<>/build/mpich-dp /<>/build/mpich-dp/CMakeFiles/tests.dir/DependInfo.cmake --color= Scanning dependencies of target tests make[4]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/build make[4]: Entering directory '/<>/build/mpich-dp' make[4]: Nothing to be done for 'CMakeFiles/tests.dir/build'. make[4]: Leaving directory '/<>/build/mpich-dp' [100%] Built target tests make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/cmake -E cmake_progress_start /<>/build/mpich-dp/CMakeFiles 0 make[2]: Leaving directory '/<>/build/mpich-dp' make[1]: Leaving directory '/<>/build/mpich-dp' (cd build/mpich-dp ; LD_LIBRARY_PATH=/<>/build/mpich-dp/lib \ ctest -V || dpkg-architecture -i hurd-i386 || dpkg-architecture -i armhf ) UpdateCTestConfiguration from :/<>/build/mpich-dp/DartConfiguration.tcl Parse Config file:/<>/build/mpich-dp/DartConfiguration.tcl UpdateCTestConfiguration from :/<>/build/mpich-dp/DartConfiguration.tcl Parse Config file:/<>/build/mpich-dp/DartConfiguration.tcl Test project /<>/build/mpich-dp Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: TestUtilsUnitTests 1: Test command: /<>/build/mpich-dp/bin/testutils-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/TestUtilsUnitTests.xml" 1: Test timeout computed to be: 30 1: [==========] Running 59 tests from 5 test cases. 1: [----------] Global test environment set-up. 1: [----------] 10 tests from InteractiveTestHelperTest 1: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 1: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (1 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 1: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) 1: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) 1: 1: [----------] 34 tests from ReferenceDataTest 1: [ RUN ] ReferenceDataTest.HandlesSimpleData 1: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 1: [ OK ] ReferenceDataTest.HandlesFloatingPointData (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 1: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringBlockData 1: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesVectorData 1: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceData 1: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 1: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectData 1: [ OK ] ReferenceDataTest.HandlesIncorrectData (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 1: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingData 1: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedData 1: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnys 1: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 1: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 1: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 1: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 1: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 1: [ OK ] ReferenceDataTest.HandlesEmptyStrings (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 1: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 1: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 1: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesReadingValues 1: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) 1: [----------] 34 tests from ReferenceDataTest (7 ms total) 1: 1: [----------] 7 tests from FloatingPointDifferenceTest 1: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues 1: [ OK ] FloatingPointDifferenceTest.HandlesEqualValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesFloatValues 1: [ OK ] FloatingPointDifferenceTest.HandlesFloatValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign 1: [ OK ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero 1: [ OK ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferences 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferences (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesNaN 1: [ OK ] FloatingPointDifferenceTest.HandlesNaN (0 ms) 1: [----------] 7 tests from FloatingPointDifferenceTest (0 ms total) 1: 1: [----------] 4 tests from FloatingPointToleranceTest 1: [ RUN ] FloatingPointToleranceTest.UlpTolerance 1: [ OK ] FloatingPointToleranceTest.UlpTolerance (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsUlp 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsUlp (0 ms) 1: [ RUN ] FloatingPointToleranceTest.DefaultFloatTolerance 1: [ OK ] FloatingPointToleranceTest.DefaultFloatTolerance (0 ms) 1: [----------] 4 tests from FloatingPointToleranceTest (0 ms total) 1: 1: [----------] 4 tests from XvgTests 1: [ RUN ] XvgTests.CreateFile 1: [ OK ] XvgTests.CreateFile (0 ms) 1: [ RUN ] XvgTests.CheckMissing 1: [ OK ] XvgTests.CheckMissing (0 ms) 1: [ RUN ] XvgTests.CheckExtra 1: [ OK ] XvgTests.CheckExtra (1 ms) 1: [ RUN ] XvgTests.ReadIncorrect 1: [ OK ] XvgTests.ReadIncorrect (0 ms) 1: [----------] 4 tests from XvgTests (1 ms total) 1: 1: [----------] Global test environment tear-down 1: [==========] 59 tests from 5 test cases ran. (12 ms total) 1: [ PASSED ] 59 tests. 1/31 Test #1: TestUtilsUnitTests ............... Passed 0.03 sec test 2 Start 2: TestUtilsMpiUnitTests 2: Test command: /usr/bin/mpiexec.mpich "-np" "2" "-host" "localhost" "/<>/build/mpich-dp/bin/testutils-mpi-test" "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/TestUtilsMpiUnitTests.xml" 2: Test timeout computed to be: 30 2: [==========] Running 1 test from 1 test case. 2: [----------] Global test environment set-up. 2: [----------] 1 test from MpiSelfTest 2: [ RUN ] MpiSelfTest.Runs 2: [ OK ] MpiSelfTest.Runs (0 ms) 2: [----------] 1 test from MpiSelfTest (0 ms total) 2: 2: [----------] Global test environment tear-down 2: [==========] 1 test from 1 test case ran. (1 ms total) 2: [ PASSED ] 1 test. 2/31 Test #2: TestUtilsMpiUnitTests ............ Passed 0.02 sec test 3 Start 3: UtilityUnitTests 3: Test command: /<>/build/mpich-dp/bin/utility-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/UtilityUnitTests.xml" 3: Test timeout computed to be: 30 3: [==========] Running 346 tests from 56 test cases. 3: [----------] Global test environment set-up. 3: [----------] 5 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.Move 3: [ OK ] AllocatorTest/0.Move (0 ms) 3: [ RUN ] AllocatorTest/0.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/0.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/0 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (1 ms) 3: [ RUN ] AllocatorTest/1.Move 3: [ OK ] AllocatorTest/1.Move (0 ms) 3: [ RUN ] AllocatorTest/1.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/1.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/1 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/2, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.Move 3: [ OK ] AllocatorTest/2.Move (0 ms) 3: [ RUN ] AllocatorTest/2.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/2.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/2 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.Move 3: [ OK ] AllocatorTest/3.Move (0 ms) 3: [ RUN ] AllocatorTest/3.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/3.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/3 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/4, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.Move 3: [ OK ] AllocatorTest/4.Move (0 ms) 3: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/4 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.Move 3: [ OK ] AllocatorTest/5.Move (0 ms) 3: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/5 (0 ms total) 3: 3: [----------] 1 test from AllocatorUntypedTest 3: [ RUN ] AllocatorUntypedTest.Comparison 3: [ OK ] AllocatorUntypedTest.Comparison (0 ms) 3: [----------] 1 test from AllocatorUntypedTest (0 ms total) 3: 3: [----------] 1 test from EmptyArrayRefTest 3: [ RUN ] EmptyArrayRefTest.IsEmpty 3: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyArrayRefTest (0 ms total) 3: 3: [----------] 1 test from EmptyConstArrayRefTest 3: [ RUN ] EmptyConstArrayRefTest.IsEmpty 3: [ OK ] EmptyConstArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyConstArrayRefTest (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/0.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/0 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/1 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/2 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/3.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/3 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/4 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/5, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/5.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/5 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/6, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/6.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/6 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/7, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/7.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/7 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/8, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/8.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/8 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/9, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/9.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/9 (2 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/10 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/11, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/11.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/11 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/12, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/12.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/12 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/13, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/13.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks (1 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/13 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/14 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/15 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/16 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/17 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/18, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/18.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/18 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/19, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/19.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/19 (1 ms total) 3: 3: [----------] 2 tests from CStringUtilityTest 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparison 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparison (0 ms) 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparisonInLength 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparisonInLength (0 ms) 3: [----------] 2 tests from CStringUtilityTest (0 ms total) 3: 3: [----------] 2 tests from DefaultInitializationAllocator 3: [ RUN ] DefaultInitializationAllocator.PerformsValueInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsValueInitialization (0 ms) 3: [ RUN ] DefaultInitializationAllocator.PerformsNoInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsNoInitialization (0 ms) 3: [----------] 2 tests from DefaultInitializationAllocator (1 ms total) 3: 3: [----------] 3 tests from EnumerationHelpersTest 3: [ RUN ] EnumerationHelpersTest.EnumerationWrapperWorks 3: [ OK ] EnumerationHelpersTest.EnumerationWrapperWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.EnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.EnumerationArrayWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks (0 ms) 3: [----------] 3 tests from EnumerationHelpersTest (0 ms total) 3: 3: [----------] 9 tests from FixedCapacityVectorTest 3: [ RUN ] FixedCapacityVectorTest.IsEmpty 3: [ OK ] FixedCapacityVectorTest.IsEmpty (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PushWorks 3: [ OK ] FixedCapacityVectorTest.PushWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PopWorks 3: [ OK ] FixedCapacityVectorTest.PopWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ClearWorks 3: [ OK ] FixedCapacityVectorTest.ClearWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 3: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.AtThrows 3: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) 3: [ RUN ] FixedCapacityVectorTest.IteratorWorks 3: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 3: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 3: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) 3: [----------] 9 tests from FixedCapacityVectorTest (1 ms total) 3: 3: [----------] 5 tests from InMemorySerializerTest 3: [ RUN ] InMemorySerializerTest.Roundtrip 3: [ OK ] InMemorySerializerTest.Roundtrip (0 ms) 3: [ RUN ] InMemorySerializerTest.RoundtripWithEndianessSwap 3: [ OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SerializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.SerializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.DeserializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SizeIsCorrect 3: [ OK ] InMemorySerializerTest.SizeIsCorrect (0 ms) 3: [----------] 5 tests from InMemorySerializerTest (1 ms total) 3: 3: [----------] 4 tests from KeyValueTreeSerializerTest 3: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 3: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 3: [ OK ] KeyValueTreeSerializerTest.SimpleObject (1 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) 3: [----------] 4 tests from KeyValueTreeSerializerTest (1 ms total) 3: 3: [----------] 6 tests from TreeValueTransformTest 3: [ RUN ] TreeValueTransformTest.SimpleTransforms 3: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 3: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 3: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromString 3: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 3: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 3: [ RUN ] TreeValueTransformTest.ScopedTransformRules 3: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 3: [----------] 6 tests from TreeValueTransformTest (1 ms total) 3: 3: [----------] 1 test from TreeValueTransformErrorTest 3: [ RUN ] TreeValueTransformErrorTest.ConversionError 3: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) 3: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 3: 3: [----------] 7 tests from LoggerTest 3: [ RUN ] LoggerTest.EmptyLoggerWorks 3: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToStream 3: [ OK ] LoggerTest.LogsToStream (0 ms) 3: [ RUN ] LoggerTest.LogsToFile 3: [ OK ] LoggerTest.LogsToFile (0 ms) 3: [ RUN ] LoggerTest.LevelFilteringWorks 3: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleStreams 3: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleFiles 3: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 3: [ RUN ] LoggerTest.LogsToStreamAndFile 3: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) 3: [----------] 7 tests from LoggerTest (1 ms total) 3: 3: [----------] 4 tests from MutexBasicTest 3: [ RUN ] MutexBasicTest.CanBeMade 3: [ OK ] MutexBasicTest.CanBeMade (0 ms) 3: [ RUN ] MutexBasicTest.CanBeLocked 3: [ OK ] MutexBasicTest.CanBeLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeTryLocked 3: [ OK ] MutexBasicTest.CanBeTryLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeUsedInLockGuard 3: [ OK ] MutexBasicTest.CanBeUsedInLockGuard (0 ms) 3: [----------] 4 tests from MutexBasicTest (1 ms total) 3: 3: [----------] 3 tests from MutexTaskTest 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithLock 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithLock (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread (0 ms) 3: [----------] 3 tests from MutexTaskTest (0 ms total) 3: 3: [----------] 2 tests from PathTest 3: [ RUN ] PathTest.StripSourcePrefixWorks 3: [ OK ] PathTest.StripSourcePrefixWorks (0 ms) 3: [ RUN ] PathTest.SearchOperationsWork 3: [ OK ] PathTest.SearchOperationsWork (0 ms) 3: [----------] 2 tests from PathTest (0 ms total) 3: 3: [----------] 2 tests from PhysicalNodeCommunicatorTest 3: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 3: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 3: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 3: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 3: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 3: 3: [----------] 9 tests from StringUtilityTest 3: [ RUN ] StringUtilityTest.StartsWith 3: [ OK ] StringUtilityTest.StartsWith (0 ms) 3: [ RUN ] StringUtilityTest.EndsWith 3: [ OK ] StringUtilityTest.EndsWith (0 ms) 3: [ RUN ] StringUtilityTest.StripSuffixIfPresent 3: [ OK ] StringUtilityTest.StripSuffixIfPresent (0 ms) 3: [ RUN ] StringUtilityTest.StripString 3: [ OK ] StringUtilityTest.StripString (0 ms) 3: [ RUN ] StringUtilityTest.SplitString 3: [ OK ] StringUtilityTest.SplitString (0 ms) 3: [ RUN ] StringUtilityTest.SplitDelimitedString 3: [ OK ] StringUtilityTest.SplitDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.SplitAndTrimDelimitedString 3: [ OK ] StringUtilityTest.SplitAndTrimDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitive 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitiveInLength 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms) 3: [----------] 9 tests from StringUtilityTest (2 ms total) 3: 3: [----------] 2 tests from FormatStringTest 3: [ RUN ] FormatStringTest.HandlesBasicFormatting 3: [ OK ] FormatStringTest.HandlesBasicFormatting (0 ms) 3: [ RUN ] FormatStringTest.HandlesLongStrings 3: [ OK ] FormatStringTest.HandlesLongStrings (0 ms) 3: [----------] 2 tests from FormatStringTest (0 ms total) 3: 3: [----------] 1 test from StringFormatterTest 3: [ RUN ] StringFormatterTest.HandlesBasicFormatting 3: [ OK ] StringFormatterTest.HandlesBasicFormatting (0 ms) 3: [----------] 1 test from StringFormatterTest (0 ms total) 3: 3: [----------] 1 test from formatAndJoinTest 3: [ RUN ] formatAndJoinTest.Works 3: [ OK ] formatAndJoinTest.Works (0 ms) 3: [----------] 1 test from formatAndJoinTest (0 ms total) 3: 3: [----------] 1 test from JoinStringsTest 3: [ RUN ] JoinStringsTest.Works 3: [ OK ] JoinStringsTest.Works (0 ms) 3: [----------] 1 test from JoinStringsTest (0 ms total) 3: 3: [----------] 6 tests from ReplaceAllTest 3: [ RUN ] ReplaceAllTest.HandlesEmptyStrings 3: [ OK ] ReplaceAllTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesNoMatches 3: [ OK ] ReplaceAllTest.HandlesNoMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMatchesAtEnds 3: [ OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMultipleMatches 3: [ OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesWordBoundaries 3: [ OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesPossibleRecursiveMatches 3: [ OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms) 3: [----------] 6 tests from ReplaceAllTest (0 ms total) 3: 3: [----------] 10 tests from TextLineWrapperTest 3: [ RUN ] TextLineWrapperTest.HandlesEmptyStrings 3: [ OK ] TextLineWrapperTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingWhitespace 3: [ OK ] TextLineWrapperTest.HandlesTrailingWhitespace (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 3: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectly 3: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndent 3: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 3: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 3: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 3: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) 3: [----------] 10 tests from TextLineWrapperTest (1 ms total) 3: 3: [----------] 6 tests from TextWriterTest 3: [ RUN ] TextWriterTest.WritesLines 3: [ OK ] TextWriterTest.WritesLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInParts 3: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 3: [ RUN ] TextWriterTest.WritesWrappedLines 3: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 3: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 3: [ RUN ] TextWriterTest.TracksNewlines 3: [ OK ] TextWriterTest.TracksNewlines (0 ms) 3: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 3: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) 3: [----------] 6 tests from TextWriterTest (1 ms total) 3: 3: [----------] 1 test from TypeTraitsTest 3: [ RUN ] TypeTraitsTest.IsIntegralConstant 3: [ OK ] TypeTraitsTest.IsIntegralConstant (0 ms) 3: [----------] 1 test from TypeTraitsTest (0 ms total) 3: 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitBit/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Union/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Union/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.ToHex/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.ToHex/0 (0 ms) 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 (1 ms total) 3: 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 (2 ms total) 3: 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 (1 ms total) 3: 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 (0 ms) 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest (1 ms total) 3: 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (0 ms) 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (1 ms total) 3: 3: [----------] Global test environment tear-down 3: [==========] 346 tests from 56 test cases ran. (39 ms total) 3: [ PASSED ] 346 tests. 3/31 Test #3: UtilityUnitTests ................. Passed 0.05 sec test 4 Start 4: UtilityMpiUnitTests 4: Test command: /usr/bin/mpiexec.mpich "-np" "4" "-host" "localhost" "/<>/build/mpich-dp/bin/utility-mpi-test" "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/UtilityMpiUnitTests.xml" 4: Test timeout computed to be: 30 4: [==========] Running 2 tests from 1 test case. 4: [----------] Global test environment set-up. 4: [----------] 2 tests from PhysicalNodeCommunicatorTest 4: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 4: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (6 ms) 4: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 4: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (28 ms) 4: [----------] 2 tests from PhysicalNodeCommunicatorTest (46 ms total) 4: 4: [----------] Global test environment tear-down 4: [==========] 2 tests from 1 test case ran. (46 ms total) 4: [ PASSED ] 2 tests. 4/31 Test #4: UtilityMpiUnitTests .............. Passed 0.10 sec test 5 Start 5: MdlibUnitTest 5: Test command: /<>/build/mpich-dp/bin/mdlib-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/MdlibUnitTest.xml" 5: Test timeout computed to be: 30 5: [==========] Running 149 tests from 11 test cases. 5: [----------] Global test environment set-up. 5: [----------] 1 test from VerletBufferConstraintTest 5: [ RUN ] VerletBufferConstraintTest.EqualMasses 5: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) 5: [----------] 1 test from VerletBufferConstraintTest (0 ms total) 5: 5: [----------] 2 tests from PrEbinTest 5: [ RUN ] PrEbinTest.HandlesAverages 5: [ OK ] PrEbinTest.HandlesAverages (1 ms) 5: [ RUN ] PrEbinTest.HandlesEmptyAverages 5: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) 5: [----------] 2 tests from PrEbinTest (1 ms total) 5: 5: [----------] 4 tests from ShakeTest 5: [ RUN ] ShakeTest.ConstrainsOneBond 5: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 5: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 5: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 5: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 5: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) 5: [----------] 4 tests from ShakeTest (0 ms total) 5: 5: [----------] 1 test from NullSignalTest 5: [ RUN ] NullSignalTest.NullSignallerWorks 5: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) 5: [----------] 1 test from NullSignalTest (0 ms total) 5: 5: [----------] 7 tests from SignalTest 5: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace 5: [ OK ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace (0 ms) 5: [----------] 7 tests from SignalTest (1 ms total) 5: 5: [----------] 9 tests from UpdateGroups 5: [ RUN ] UpdateGroups.ethaneUA 5: [ OK ] UpdateGroups.ethaneUA (0 ms) 5: [ RUN ] UpdateGroups.methane 5: [ OK ] UpdateGroups.methane (0 ms) 5: [ RUN ] UpdateGroups.ethane 5: [ OK ] UpdateGroups.ethane (0 ms) 5: [ RUN ] UpdateGroups.butaneUA 5: [ OK ] UpdateGroups.butaneUA (0 ms) 5: [ RUN ] UpdateGroups.waterThreeSite 5: [ OK ] UpdateGroups.waterThreeSite (0 ms) 5: [ RUN ] UpdateGroups.waterFourSite 5: [ OK ] UpdateGroups.waterFourSite (0 ms) 5: [ RUN ] UpdateGroups.fourAtomsWithSettle 5: [ OK ] UpdateGroups.fourAtomsWithSettle (0 ms) 5: [ RUN ] UpdateGroups.waterFlexAngle 5: [ OK ] UpdateGroups.waterFlexAngle (0 ms) 5: [ RUN ] UpdateGroups.twoMoltypes 5: [ OK ] UpdateGroups.twoMoltypes (0 ms) 5: [----------] 9 tests from UpdateGroups (0 ms total) 5: 5: [----------] 1 test from UpdateGroupsCog 5: [ RUN ] UpdateGroupsCog.ComputesCogs 5: [ OK ] UpdateGroupsCog.ComputesCogs (1 ms) 5: [----------] 1 test from UpdateGroupsCog (1 ms total) 5: 5: [----------] 84 tests from WithParameters/ConstraintsTest 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/0 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/1 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/2 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/3 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 (0 ms) 5: [----------] 84 tests from WithParameters/ConstraintsTest (6 ms total) 5: 5: [----------] 11 tests from WithParameters/EnergyOutputTest 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 5: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file 5: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (5 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 5: Opened /<>/build/mpich-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) 5: [----------] 11 tests from WithParameters/EnergyOutputTest (18 ms total) 5: 5: [----------] 16 tests from WithParameters/LeapFrogTest 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (3 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) 5: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) 5: 5: [----------] 13 tests from WithParameters/SettleTest 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) 5: [----------] 13 tests from WithParameters/SettleTest (5 ms total) 5: 5: [----------] Global test environment tear-down 5: [==========] 149 tests from 11 test cases ran. (44 ms total) 5: [ PASSED ] 149 tests. 5/31 Test #5: MdlibUnitTest .................... Passed 0.06 sec test 6 Start 6: AppliedForcesUnitTest 6: Test command: /<>/build/mpich-dp/bin/applied_forces-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/AppliedForcesUnitTest.xml" 6: Test timeout computed to be: 30 6: [==========] Running 20 tests from 4 test cases. 6: [----------] Global test environment set-up. 6: [----------] 2 tests from DensityFittingTest 6: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 6: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 6: [ RUN ] DensityFittingTest.SingleAtom 6: [ OK ] DensityFittingTest.SingleAtom (0 ms) 6: [----------] 2 tests from DensityFittingTest (0 ms total) 6: 6: [----------] 8 tests from DensityFittingOptionsTest 6: [ RUN ] DensityFittingOptionsTest.DefaultParameters 6: [ OK ] DensityFittingOptionsTest.DefaultParameters (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OptionSetsActive 6: [ OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive 6: [ OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 6: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup 6: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 6: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 6: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 6: [ RUN ] DensityFittingOptionsTest.KvtToInternal 6: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 6: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 6: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) 6: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 6: 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest 6: [ RUN ] DensityFittingAmplitudeLookupTest.Unity 6: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 6: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Masses 6: [ OK ] DensityFittingAmplitudeLookupTest.Masses (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyConstruct (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest (0 ms total) 6: 6: [----------] 3 tests from ElectricFieldTest 6: [ RUN ] ElectricFieldTest.Static 6: [ OK ] ElectricFieldTest.Static (0 ms) 6: [ RUN ] ElectricFieldTest.Oscillating 6: [ OK ] ElectricFieldTest.Oscillating (0 ms) 6: [ RUN ] ElectricFieldTest.Pulsed 6: [ OK ] ElectricFieldTest.Pulsed (0 ms) 6: [----------] 3 tests from ElectricFieldTest (0 ms total) 6: 6: [----------] Global test environment tear-down 6: [==========] 20 tests from 4 test cases ran. (1 ms total) 6: [ PASSED ] 20 tests. 6/31 Test #6: AppliedForcesUnitTest ............ Passed 0.01 sec test 7 Start 7: ListedForcesTest 7: Test command: /<>/build/mpich-dp/bin/listed_forces-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/ListedForcesTest.xml" 7: Test timeout computed to be: 30 7: [==========] Running 315 tests from 5 test cases. 7: [----------] Global test environment set-up. 7: [----------] 72 tests from Bond/ListedForcesTest 7: [ RUN ] Bond/ListedForcesTest.Ifunc/0 7: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/1 7: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/2 7: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/3 7: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/4 7: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/5 7: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/6 7: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/7 7: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/8 7: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/9 7: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/10 7: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/11 7: [ OK ] Bond/ListedForcesTest.Ifunc/11 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/12 7: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/13 7: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/14 7: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/15 7: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/16 7: [ OK ] Bond/ListedForcesTest.Ifunc/16 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/17 7: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/18 7: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/19 7: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/20 7: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/21 7: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/22 7: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/23 7: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/24 7: [ OK ] Bond/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/25 7: [ OK ] Bond/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/26 7: [ OK ] Bond/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/27 7: [ OK ] Bond/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/28 7: [ OK ] Bond/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/29 7: [ OK ] Bond/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/30 7: [ OK ] Bond/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/31 7: [ OK ] Bond/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/32 7: [ OK ] Bond/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/33 7: [ OK ] Bond/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/34 7: [ OK ] Bond/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/35 7: [ OK ] Bond/ListedForcesTest.Ifunc/35 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/36 7: [ OK ] Bond/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/37 7: [ OK ] Bond/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/38 7: [ OK ] Bond/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/39 7: [ OK ] Bond/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/40 7: [ OK ] Bond/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/41 7: [ OK ] Bond/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/42 7: [ OK ] Bond/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/43 7: [ OK ] Bond/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/44 7: [ OK ] Bond/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/45 7: [ OK ] Bond/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/46 7: [ OK ] Bond/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/47 7: [ OK ] Bond/ListedForcesTest.Ifunc/47 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/48 7: [ OK ] Bond/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/49 7: [ OK ] Bond/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/50 7: [ OK ] Bond/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/51 7: [ OK ] Bond/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/52 7: [ OK ] Bond/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/53 7: [ OK ] Bond/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/54 7: [ OK ] Bond/ListedForcesTest.Ifunc/54 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/55 7: [ OK ] Bond/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/56 7: [ OK ] Bond/ListedForcesTest.Ifunc/56 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/57 7: [ OK ] Bond/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/58 7: [ OK ] Bond/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/59 7: [ OK ] Bond/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/60 7: [ OK ] Bond/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/61 7: [ OK ] Bond/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/62 7: [ OK ] Bond/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/63 7: [ OK ] Bond/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/64 7: [ OK ] Bond/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/65 7: [ OK ] Bond/ListedForcesTest.Ifunc/65 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/66 7: [ OK ] Bond/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/67 7: [ OK ] Bond/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/68 7: [ OK ] Bond/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/69 7: [ OK ] Bond/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/70 7: [ OK ] Bond/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/71 7: [ OK ] Bond/ListedForcesTest.Ifunc/71 (0 ms) 7: [----------] 72 tests from Bond/ListedForcesTest (7 ms total) 7: 7: [----------] 99 tests from Angle/ListedForcesTest 7: [ RUN ] Angle/ListedForcesTest.Ifunc/0 7: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/1 7: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/2 7: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/3 7: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/4 7: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/5 7: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/6 7: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/7 7: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/8 7: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/9 7: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/10 7: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/11 7: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/12 7: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/13 7: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/14 7: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/15 7: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/16 7: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/17 7: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/18 7: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/19 7: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/20 7: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/21 7: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/22 7: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/23 7: [ OK ] Angle/ListedForcesTest.Ifunc/23 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/24 7: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/25 7: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/26 7: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/27 7: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/28 7: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/29 7: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/30 7: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/31 7: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/32 7: [ OK ] Angle/ListedForcesTest.Ifunc/32 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/33 7: [ OK ] Angle/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/34 7: [ OK ] Angle/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/35 7: [ OK ] Angle/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/36 7: [ OK ] Angle/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/37 7: [ OK ] Angle/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/38 7: [ OK ] Angle/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/39 7: [ OK ] Angle/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/40 7: [ OK ] Angle/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/41 7: [ OK ] Angle/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/42 7: [ OK ] Angle/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/43 7: [ OK ] Angle/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/44 7: [ OK ] Angle/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/45 7: [ OK ] Angle/ListedForcesTest.Ifunc/45 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/46 7: [ OK ] Angle/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/47 7: [ OK ] Angle/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/48 7: [ OK ] Angle/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/49 7: [ OK ] Angle/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/50 7: [ OK ] Angle/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/51 7: [ OK ] Angle/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/52 7: [ OK ] Angle/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/53 7: [ OK ] Angle/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/54 7: [ OK ] Angle/ListedForcesTest.Ifunc/54 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/55 7: [ OK ] Angle/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/56 7: [ OK ] Angle/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/57 7: [ OK ] Angle/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/58 7: [ OK ] Angle/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/59 7: [ OK ] Angle/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/60 7: [ OK ] Angle/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/61 7: [ OK ] Angle/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/62 7: [ OK ] Angle/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/63 7: [ OK ] Angle/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/64 7: [ OK ] Angle/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/65 7: [ OK ] Angle/ListedForcesTest.Ifunc/65 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/66 7: [ OK ] Angle/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/67 7: [ OK ] Angle/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/68 7: [ OK ] Angle/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/69 7: [ OK ] Angle/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/70 7: [ OK ] Angle/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/71 7: [ OK ] Angle/ListedForcesTest.Ifunc/71 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/72 7: [ OK ] Angle/ListedForcesTest.Ifunc/72 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/73 7: [ OK ] Angle/ListedForcesTest.Ifunc/73 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/74 7: [ OK ] Angle/ListedForcesTest.Ifunc/74 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/75 7: [ OK ] Angle/ListedForcesTest.Ifunc/75 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/76 7: [ OK ] Angle/ListedForcesTest.Ifunc/76 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/77 7: [ OK ] Angle/ListedForcesTest.Ifunc/77 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/78 7: [ OK ] Angle/ListedForcesTest.Ifunc/78 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/79 7: [ OK ] Angle/ListedForcesTest.Ifunc/79 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/80 7: [ OK ] Angle/ListedForcesTest.Ifunc/80 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/81 7: [ OK ] Angle/ListedForcesTest.Ifunc/81 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/82 7: [ OK ] Angle/ListedForcesTest.Ifunc/82 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/83 7: [ OK ] Angle/ListedForcesTest.Ifunc/83 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/84 7: [ OK ] Angle/ListedForcesTest.Ifunc/84 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/85 7: [ OK ] Angle/ListedForcesTest.Ifunc/85 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/86 7: [ OK ] Angle/ListedForcesTest.Ifunc/86 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/87 7: [ OK ] Angle/ListedForcesTest.Ifunc/87 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/88 7: [ OK ] Angle/ListedForcesTest.Ifunc/88 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/89 7: [ OK ] Angle/ListedForcesTest.Ifunc/89 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/90 7: [ OK ] Angle/ListedForcesTest.Ifunc/90 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/91 7: [ OK ] Angle/ListedForcesTest.Ifunc/91 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/92 7: [ OK ] Angle/ListedForcesTest.Ifunc/92 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/93 7: [ OK ] Angle/ListedForcesTest.Ifunc/93 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/94 7: [ OK ] Angle/ListedForcesTest.Ifunc/94 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/95 7: [ OK ] Angle/ListedForcesTest.Ifunc/95 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/96 7: [ OK ] Angle/ListedForcesTest.Ifunc/96 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/97 7: [ OK ] Angle/ListedForcesTest.Ifunc/97 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/98 7: [ OK ] Angle/ListedForcesTest.Ifunc/98 (0 ms) 7: [----------] 99 tests from Angle/ListedForcesTest (9 ms total) 7: 7: [----------] 54 tests from Dihedral/ListedForcesTest 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/18 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/19 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/20 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/21 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/22 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/23 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/24 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/25 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/26 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/27 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/28 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/29 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/30 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/31 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/32 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/33 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/34 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/35 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/36 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/37 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/38 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/39 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/40 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/41 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/42 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/43 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/44 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/45 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/46 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/47 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/48 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/49 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/50 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/51 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/52 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/53 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Dihedral/ListedForcesTest (5 ms total) 7: 7: [----------] 36 tests from Polarize/ListedForcesTest 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 7: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 7: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 7: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 7: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 7: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 7: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 7: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 7: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 7: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 7: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 7: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 7: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/12 7: [ OK ] Polarize/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/13 7: [ OK ] Polarize/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/14 7: [ OK ] Polarize/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/15 7: [ OK ] Polarize/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/16 7: [ OK ] Polarize/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/17 7: [ OK ] Polarize/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/18 7: [ OK ] Polarize/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/19 7: [ OK ] Polarize/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/20 7: [ OK ] Polarize/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/21 7: [ OK ] Polarize/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/22 7: [ OK ] Polarize/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/23 7: [ OK ] Polarize/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/24 7: [ OK ] Polarize/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/25 7: [ OK ] Polarize/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/26 7: [ OK ] Polarize/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/27 7: [ OK ] Polarize/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/28 7: [ OK ] Polarize/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/29 7: [ OK ] Polarize/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/30 7: [ OK ] Polarize/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/31 7: [ OK ] Polarize/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/32 7: [ OK ] Polarize/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/33 7: [ OK ] Polarize/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/34 7: [ OK ] Polarize/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/35 7: [ OK ] Polarize/ListedForcesTest.Ifunc/35 (0 ms) 7: [----------] 36 tests from Polarize/ListedForcesTest (2 ms total) 7: 7: [----------] 54 tests from Restraints/ListedForcesTest 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 7: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 7: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 7: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 7: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 7: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 7: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 7: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 7: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 7: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 7: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 7: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 7: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 7: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 7: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 7: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 7: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 7: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 7: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/18 7: [ OK ] Restraints/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/19 7: [ OK ] Restraints/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/20 7: [ OK ] Restraints/ListedForcesTest.Ifunc/20 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/21 7: [ OK ] Restraints/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/22 7: [ OK ] Restraints/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/23 7: [ OK ] Restraints/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/24 7: [ OK ] Restraints/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/25 7: [ OK ] Restraints/ListedForcesTest.Ifunc/25 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/26 7: [ OK ] Restraints/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/27 7: [ OK ] Restraints/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/28 7: [ OK ] Restraints/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/29 7: [ OK ] Restraints/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/30 7: [ OK ] Restraints/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/31 7: [ OK ] Restraints/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/32 7: [ OK ] Restraints/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/33 7: [ OK ] Restraints/ListedForcesTest.Ifunc/33 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/34 7: [ OK ] Restraints/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/35 7: [ OK ] Restraints/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/36 7: [ OK ] Restraints/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/37 7: [ OK ] Restraints/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/38 7: [ OK ] Restraints/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/39 7: [ OK ] Restraints/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/40 7: [ OK ] Restraints/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/41 7: [ OK ] Restraints/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/42 7: [ OK ] Restraints/ListedForcesTest.Ifunc/42 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/43 7: [ OK ] Restraints/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/44 7: [ OK ] Restraints/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/45 7: [ OK ] Restraints/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/46 7: [ OK ] Restraints/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/47 7: [ OK ] Restraints/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/48 7: [ OK ] Restraints/ListedForcesTest.Ifunc/48 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/49 7: [ OK ] Restraints/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/50 7: [ OK ] Restraints/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/51 7: [ OK ] Restraints/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/52 7: [ OK ] Restraints/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/53 7: [ OK ] Restraints/ListedForcesTest.Ifunc/53 (1 ms) 7: [----------] 54 tests from Restraints/ListedForcesTest (8 ms total) 7: 7: [----------] Global test environment tear-down 7: [==========] 315 tests from 5 test cases ran. (31 ms total) 7: [ PASSED ] 315 tests. 7/31 Test #7: ListedForcesTest ................. Passed 0.06 sec test 8 Start 8: CommandLineUnitTests 8: Test command: /<>/build/mpich-dp/bin/commandline-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/CommandLineUnitTests.xml" 8: Test timeout computed to be: 30 8: [==========] Running 59 tests from 7 test cases. 8: [----------] Global test environment set-up. 8: [----------] 3 tests from CommandLineHelpModuleTest 8: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 8: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 8: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 8: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (1 ms) 8: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 8: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) 8: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 8: 8: [----------] 7 tests from CommandLineHelpWriterTest 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (1 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 8: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 8: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 8: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) 8: [----------] 7 tests from CommandLineHelpWriterTest (1 ms total) 8: 8: [----------] 6 tests from CommandLineModuleManagerTest 8: [ RUN ] CommandLineModuleManagerTest.RunsModule 8: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (1 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 8: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) 8: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total) 8: 8: [----------] 13 tests from CommandLineParserTest 8: [ RUN ] CommandLineParserTest.HandlesSingleValues 8: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument 8: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 8: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesString 8: [ OK ] CommandLineParserTest.HandlesString (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues 8: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 8: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers 8: [ OK ] CommandLineParserTest.HandlesOptionsStartingWithNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesSkipUnknown 8: [ OK ] CommandLineParserTest.HandlesSkipUnknown (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsPositionalArgumentsByDefault 8: [ OK ] CommandLineParserTest.RejectsPositionalArgumentsByDefault (0 ms) 8: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 8: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 8: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 8: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) 8: [----------] 13 tests from CommandLineParserTest (0 ms total) 8: 8: [----------] 6 tests from CommandLineProgramContextTest 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromPath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) 8: [----------] 6 tests from CommandLineProgramContextTest (1 ms total) 8: 8: [----------] 3 tests from OutputNamesTest 8: [ RUN ] OutputNamesTest.CanBeSuffixed 8: [ OK ] OutputNamesTest.CanBeSuffixed (0 ms) 8: [ RUN ] OutputNamesTest.HasSuffixFromNoAppend 8: [ OK ] OutputNamesTest.HasSuffixFromNoAppend (0 ms) 8: [ RUN ] OutputNamesTest.CanHavePartNumberAdded 8: [ OK ] OutputNamesTest.CanHavePartNumberAdded (0 ms) 8: [----------] 3 tests from OutputNamesTest (0 ms total) 8: 8: [----------] 21 tests from ParseCommonArgsTest 8: [ RUN ] ParseCommonArgsTest.ParsesIntegerArgs 8: [ OK ] ParseCommonArgsTest.ParsesIntegerArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesInt64Args 8: [ OK ] ParseCommonArgsTest.ParsesInt64Args (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesRealArgs 8: [ OK ] ParseCommonArgsTest.ParsesRealArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesStringArgs 8: [ OK ] ParseCommonArgsTest.ParsesStringArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 8: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 8: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesEnumArgs 8: [ OK ] ParseCommonArgsTest.ParsesEnumArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgs 8: [ OK ] ParseCommonArgsTest.ParsesFileArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaults 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension 8: [ OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 8: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles 8: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (1 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 8: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (4 ms) 8: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 8: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) 8: [----------] 21 tests from ParseCommonArgsTest (5 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 59 tests from 7 test cases ran. (9 ms total) 8: [ PASSED ] 59 tests. 8/31 Test #8: CommandLineUnitTests ............. Passed 0.02 sec test 9 Start 9: DomDecTests 9: Test command: /<>/build/mpich-dp/bin/domdec-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/DomDecTests.xml" 9: Test timeout computed to be: 30 9: [==========] Running 9 tests from 2 test cases. 9: [----------] Global test environment set-up. 9: [----------] 7 tests from HashedMap 9: [ RUN ] HashedMap.InsertsFinds 9: [ OK ] HashedMap.InsertsFinds (0 ms) 9: [ RUN ] HashedMap.NegativeKeysWork 9: [ OK ] HashedMap.NegativeKeysWork (0 ms) 9: [ RUN ] HashedMap.InsertsErases 9: [ OK ] HashedMap.InsertsErases (0 ms) 9: [ RUN ] HashedMap.InsertsOrAssigns 9: [ OK ] HashedMap.InsertsOrAssigns (0 ms) 9: [ RUN ] HashedMap.Clears 9: [ OK ] HashedMap.Clears (0 ms) 9: [ RUN ] HashedMap.LinkedEntries 9: [ OK ] HashedMap.LinkedEntries (0 ms) 9: [ RUN ] HashedMap.ResizesTable 9: [ OK ] HashedMap.ResizesTable (0 ms) 9: [----------] 7 tests from HashedMap (0 ms total) 9: 9: [----------] 2 tests from LocalAtomSetManager 9: [ RUN ] LocalAtomSetManager.CanAddEmptyLocalAtomSet 9: [ OK ] LocalAtomSetManager.CanAddEmptyLocalAtomSet (0 ms) 9: [ RUN ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices 9: [ OK ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices (0 ms) 9: [----------] 2 tests from LocalAtomSetManager (0 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 9 tests from 2 test cases ran. (0 ms total) 9: [ PASSED ] 9 tests. 9/31 Test #9: DomDecTests ...................... Passed 0.01 sec test 10 Start 10: EwaldUnitTests 10: Test command: /<>/build/mpich-dp/bin/ewald-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/EwaldUnitTests.xml" 10: Test timeout computed to be: 30 10: [==========] Running 257 tests from 10 test cases. 10: [----------] Global test environment set-up. 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (4 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (4 ms total) 10: 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (4 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (34 ms total) 10: 10: [----------] 144 tests from SaneInput/PmeGatherTest 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/9 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/11 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/15 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/16 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/16 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/17 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/17 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/18 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/18 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/19 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/19 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/20 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/20 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/21 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/21 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/22 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/22 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/23 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/23 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/24 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/24 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/25 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/25 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/26 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/26 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/27 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/27 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/28 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/28 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/29 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/29 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/30 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/30 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/31 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/31 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/32 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/32 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/33 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/33 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/34 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/34 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/35 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/35 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/36 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/36 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/37 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/37 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/38 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/38 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/39 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/39 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/40 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/40 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/41 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/41 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/42 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/42 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/43 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/43 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/44 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/44 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/45 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/45 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/46 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/46 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/47 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/47 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/48 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/48 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/49 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/49 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/50 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/50 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/51 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/51 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/52 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/52 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/53 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/53 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/54 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/54 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/55 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/55 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/56 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/56 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/57 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/57 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/58 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/58 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/59 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/59 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/60 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/60 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/61 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/61 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/62 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/62 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/63 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/63 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/64 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/64 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/65 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/65 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/66 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/66 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/67 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/67 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/68 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/68 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/69 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/69 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/70 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/70 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/71 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/71 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/72 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/72 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/73 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/73 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/74 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/74 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/75 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/75 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/76 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/76 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/77 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/77 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/78 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/78 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/79 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/79 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/80 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/80 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/81 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/81 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/82 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/82 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/83 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/83 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/84 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/84 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/85 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/85 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/86 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/86 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/87 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/87 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/88 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/88 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/89 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/89 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/90 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/90 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/91 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/91 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/92 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/92 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/93 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/93 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/94 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/94 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/95 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/95 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/96 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/96 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/97 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/97 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/98 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/98 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/99 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/99 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/100 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/100 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/101 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/101 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/102 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/102 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/103 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/103 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/104 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/104 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/105 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/105 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/106 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/106 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/107 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/107 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/108 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/108 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/109 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/109 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/110 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/110 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/111 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/111 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/112 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/112 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/113 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/113 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/114 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/114 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/115 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/115 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/116 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/116 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/117 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/117 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/118 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/118 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/119 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/119 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/120 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/120 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/121 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/121 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/122 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/122 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/123 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/123 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/124 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/124 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/125 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/125 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/126 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/126 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/127 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/127 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/128 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/128 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/129 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/129 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/130 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/130 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/131 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/131 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/132 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/132 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/133 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/133 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/134 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/134 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/135 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/135 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/136 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/136 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/137 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/137 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/138 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/138 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/139 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/139 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/140 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/140 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/141 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/141 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/142 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/142 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/143 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/143 (1 ms) 10: [----------] 144 tests from SaneInput/PmeGatherTest (31 ms total) 10: 10: [----------] 16 tests from SaneInput/PmeSolveTest 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/12 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/13 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/15 (1 ms) 10: [----------] 16 tests from SaneInput/PmeSolveTest (10 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest (3 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest (6 ms total) 10: 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 (0 ms) 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest (9 ms total) 10: 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 (1 ms) 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest (9 ms total) 10: 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 (2 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 (2 ms) 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest (12 ms total) 10: 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 (4 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 (4 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 (3 ms) 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest (32 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 257 tests from 10 test cases ran. (158 ms total) 10: [ PASSED ] 257 tests. 10/31 Test #10: EwaldUnitTests ................... Passed 0.18 sec test 11 Start 11: FFTUnitTests 11: Test command: /<>/build/mpich-dp/bin/fft-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/FFTUnitTests.xml" 11: Test timeout computed to be: 30 11: [==========] Running 14 tests from 4 test cases. 11: [----------] Global test environment set-up. 11: [----------] 2 tests from ManyFFTTest 11: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) 11: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) 11: [----------] 2 tests from ManyFFTTest (19 ms total) 11: 11: [----------] 1 test from FFTTest 11: [ RUN ] FFTTest.Real2DLength18_15Test 11: [ OK ] FFTTest.Real2DLength18_15Test (5 ms) 11: [----------] 1 test from FFTTest (5 ms total) 11: 11: [----------] 1 test from FFFTest3D 11: [ RUN ] FFFTest3D.Real5_6_9 11: [ OK ] FFFTest3D.Real5_6_9 (1 ms) 11: [----------] 1 test from FFFTest3D (1 ms total) 11: 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (8 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 14 tests from 4 test cases ran. (50 ms total) 11: [ PASSED ] 14 tests. 11/31 Test #11: FFTUnitTests ..................... Passed 0.06 sec test 12 Start 12: GpuUtilsUnitTests 12: Test command: /<>/build/mpich-dp/bin/gpu_utils-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/GpuUtilsUnitTests.xml" 12: Test timeout computed to be: 30 12: [==========] Running 62 tests from 20 test cases. 12: [----------] Global test environment set-up. 12: [----------] 2 tests from ClfftInitializer 12: [ RUN ] ClfftInitializer.SingleInitializationWorks 12: [ OK ] ClfftInitializer.SingleInitializationWorks (0 ms) 12: [ RUN ] ClfftInitializer.TwoInitializationsWork 12: [ OK ] ClfftInitializer.TwoInitializationsWork (0 ms) 12: [----------] 2 tests from ClfftInitializer (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/0, where TypeParam = int 12: [ RUN ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/0.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/0.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/1, where TypeParam = double 12: [ RUN ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/1.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/1.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/2.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/2.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/2 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/3.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/3.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/3 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/0 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/1, where TypeParam = double 12: [ RUN ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/1 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMem/0.CreateVector 12: [ OK ] HostAllocatorTestNoMem/0.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/0.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/0.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Swap 12: [ OK ] HostAllocatorTestNoMem/0.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Comparison 12: [ OK ] HostAllocatorTestNoMem/0.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/0 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/1, where TypeParam = double 12: [ RUN ] HostAllocatorTestNoMem/1.CreateVector 12: [ OK ] HostAllocatorTestNoMem/1.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/1.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/1.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Swap 12: [ OK ] HostAllocatorTestNoMem/1.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Comparison 12: [ OK ] HostAllocatorTestNoMem/1.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/1 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMem/2.CreateVector 12: [ OK ] HostAllocatorTestNoMem/2.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/2.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/2.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Swap 12: [ OK ] HostAllocatorTestNoMem/2.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Comparison 12: [ OK ] HostAllocatorTestNoMem/2.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTestNoMem/3.CreateVector 12: [ OK ] HostAllocatorTestNoMem/3.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/3.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/3.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Swap 12: [ OK ] HostAllocatorTestNoMem/3.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Comparison 12: [ OK ] HostAllocatorTestNoMem/3.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/3 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1, where TypeParam = double 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2 (0 ms total) 12: 12: [----------] 1 test from HostAllocatorUntypedTest 12: [ RUN ] HostAllocatorUntypedTest.Comparison 12: [ OK ] HostAllocatorUntypedTest.Comparison (0 ms) 12: [----------] 1 test from HostAllocatorUntypedTest (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (1 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.Move 12: [ OK ] AllocatorTest/0.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/0 (1 ms total) 12: 12: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.Move 12: [ OK ] AllocatorTest/1.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/1 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 12: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.Move 12: [ OK ] AllocatorTest/2.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/2 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.Move 12: [ OK ] AllocatorTest/3.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/3 (0 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 62 tests from 20 test cases ran. (1 ms total) 12: [ PASSED ] 62 tests. 12/31 Test #12: GpuUtilsUnitTests ................ Passed 0.01 sec test 13 Start 13: HardwareUnitTests 13: Test command: /<>/build/mpich-dp/bin/hardware-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/HardwareUnitTests.xml" 13: Test timeout computed to be: 30 13: [==========] Running 4 tests from 1 test case. 13: [----------] Global test environment set-up. 13: [----------] 4 tests from HardwareTopologyTest 13: [ RUN ] HardwareTopologyTest.Execute 13: [ OK ] HardwareTopologyTest.Execute (7 ms) 13: [ RUN ] HardwareTopologyTest.HwlocExecute 13: [ OK ] HardwareTopologyTest.HwlocExecute (5 ms) 13: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 13: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (5 ms) 13: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 13: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (5 ms) 13: [----------] 4 tests from HardwareTopologyTest (22 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 4 tests from 1 test case ran. (22 ms total) 13: [ PASSED ] 4 tests. 13/31 Test #13: HardwareUnitTests ................ Passed 0.03 sec test 14 Start 14: MathUnitTests 14: Test command: /<>/build/mpich-dp/bin/math-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/MathUnitTests.xml" 14: Test timeout computed to be: 30 14: [==========] Running 204 tests from 29 test cases. 14: [----------] Global test environment set-up. 14: [----------] 1 test from EmptyArrayRefWithPaddingTest 14: [ RUN ] EmptyArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest 14: [ RUN ] EmptyConstArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyConstArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/1 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/2, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/2 (0 ms total) 14: 14: [----------] 8 tests from TranslateAndScaleTest 14: [ RUN ] TranslateAndScaleTest.identityTransformation 14: [ OK ] TranslateAndScaleTest.identityTransformation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationWithIdentityScaling 14: [ OK ] TranslateAndScaleTest.translationWithIdentityScaling (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingWithZeroTranslation 14: [ OK ] TranslateAndScaleTest.scalingWithZeroTranslation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivial 14: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingIdentity 14: [ OK ] TranslateAndScaleTest.scalingIdentity (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 14: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseNoZero 14: [ OK ] TranslateAndScaleTest.scalingInverseNoZero (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero 14: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 14: [----------] 8 tests from TranslateAndScaleTest (0 ms total) 14: 14: [----------] 12 tests from DensitySimilarityTest 14: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero 14: [ OK ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (1 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (12 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (1 ms) 14: [----------] 12 tests from DensitySimilarityTest (41 ms total) 14: 14: [----------] 6 tests from StructureSimilarityTest 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRho 14: [ OK ] StructureSimilarityTest.YieldsCorrectRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) 14: [----------] 6 tests from StructureSimilarityTest (0 ms total) 14: 14: [----------] 8 tests from ExponentialMovingAverage 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (0 ms) 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 14: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue 14: [ OK ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.YieldsCorrectValue 14: [ OK ] ExponentialMovingAverage.YieldsCorrectValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.SetAverageCorrectly 14: [ OK ] ExponentialMovingAverage.SetAverageCorrectly (0 ms) 14: [ RUN ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing 14: [ OK ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing (0 ms) 14: [ RUN ] ExponentialMovingAverage.InverseLagTimeCorrect 14: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 14: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 14: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (0 ms) 14: [----------] 8 tests from ExponentialMovingAverage (0 ms total) 14: 14: [----------] 21 tests from FunctionTest 14: [ RUN ] FunctionTest.StaticLog2 14: [ OK ] FunctionTest.StaticLog2 (0 ms) 14: [ RUN ] FunctionTest.Log2I32Bit 14: [ OK ] FunctionTest.Log2I32Bit (0 ms) 14: [ RUN ] FunctionTest.Log2I64Bit 14: [ OK ] FunctionTest.Log2I64Bit (0 ms) 14: [ RUN ] FunctionTest.GreatestCommonDivisor 14: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 14: [ RUN ] FunctionTest.InvsqrtFloat 14: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvsqrtDouble 14: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvsqrtInteger 14: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 14: [ RUN ] FunctionTest.InvcbrtFloat 14: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvcbrtDouble 14: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvcbrtInteger 14: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 14: [ RUN ] FunctionTest.SixthrootFloat 14: [ OK ] FunctionTest.SixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.SixthrootDouble 14: [ OK ] FunctionTest.SixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.SixthrootInteger 14: [ OK ] FunctionTest.SixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootFloat 14: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootDouble 14: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootInteger 14: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.Powers 14: [ OK ] FunctionTest.Powers (0 ms) 14: [ RUN ] FunctionTest.ErfInvFloat 14: [ OK ] FunctionTest.ErfInvFloat (0 ms) 14: [ RUN ] FunctionTest.ErfInvDouble 14: [ OK ] FunctionTest.ErfInvDouble (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (1 ms) 14: [----------] 21 tests from FunctionTest (2 ms total) 14: 14: [----------] 4 tests from GaussianOn1DLattice 14: [ RUN ] GaussianOn1DLattice.sumsCloseToOne 14: [ OK ] GaussianOn1DLattice.sumsCloseToOne (0 ms) 14: [ RUN ] GaussianOn1DLattice.isCorrect 14: [ OK ] GaussianOn1DLattice.isCorrect (0 ms) 14: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 14: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 14: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 14: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) 14: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 14: 14: [----------] 9 tests from GaussTransformTest 14: [ RUN ] GaussTransformTest.isZeroUponConstruction 14: [ OK ] GaussTransformTest.isZeroUponConstruction (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss 14: [ OK ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAfterSettingZero 14: [ OK ] GaussTransformTest.isZeroAfterSettingZero (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinX 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinX (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinY 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinY (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinZ 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinZ (0 ms) 14: [ RUN ] GaussTransformTest.complementaryGaussAddToZero 14: [ OK ] GaussTransformTest.complementaryGaussAddToZero (0 ms) 14: [ RUN ] GaussTransformTest.centerGaussianInCubeHasExpectedValues 14: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 14: [ RUN ] GaussTransformTest.view 14: [ OK ] GaussTransformTest.view (0 ms) 14: [----------] 9 tests from GaussTransformTest (0 ms total) 14: 14: [----------] 3 tests from DensityFittingForce 14: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity 14: [ OK ] DensityFittingForce.isZeroWhenMatchingDensity (0 ms) 14: [ RUN ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections 14: [ OK ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections (0 ms) 14: [ RUN ] DensityFittingForce.pullsTowardsDerivative 14: [ OK ] DensityFittingForce.pullsTowardsDerivative (0 ms) 14: [----------] 3 tests from DensityFittingForce (0 ms total) 14: 14: [----------] 2 tests from InvertMatrixTest 14: [ RUN ] InvertMatrixTest.IdentityIsImpotent 14: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertMatrixTest.ComputesInverse 14: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) 14: [----------] 2 tests from InvertMatrixTest (0 ms total) 14: 14: [----------] 2 tests from InvertBoxMatrixTest 14: [ RUN ] InvertBoxMatrixTest.IdentityIsImpotent 14: [ OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertBoxMatrixTest.ComputesInverseInPlace 14: [ OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms) 14: [----------] 2 tests from InvertBoxMatrixTest (0 ms total) 14: 14: [----------] 15 tests from MatrixTest 14: [ RUN ] MatrixTest.canSetFromArray 14: [ OK ] MatrixTest.canSetFromArray (0 ms) 14: [ RUN ] MatrixTest.canSetStaticallyFromList 14: [ OK ] MatrixTest.canSetStaticallyFromList (0 ms) 14: [ RUN ] MatrixTest.canConstructAndFill 14: [ OK ] MatrixTest.canConstructAndFill (0 ms) 14: [ RUN ] MatrixTest.canSetValues 14: [ OK ] MatrixTest.canSetValues (0 ms) 14: [ RUN ] MatrixTest.canCopyAssign 14: [ OK ] MatrixTest.canCopyAssign (0 ms) 14: [ RUN ] MatrixTest.canSwap 14: [ OK ] MatrixTest.canSwap (0 ms) 14: [ RUN ] MatrixTest.staticMultiDimArrayExtent 14: [ OK ] MatrixTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MatrixTest.determinantWorks 14: [ OK ] MatrixTest.determinantWorks (0 ms) 14: [ RUN ] MatrixTest.noninvertableDeterminantIsZero 14: [ OK ] MatrixTest.noninvertableDeterminantIsZero (0 ms) 14: [ RUN ] MatrixTest.determinantOfDiagonalMatrix 14: [ OK ] MatrixTest.determinantOfDiagonalMatrix (0 ms) 14: [ RUN ] MatrixTest.traceWorks 14: [ OK ] MatrixTest.traceWorks (0 ms) 14: [ RUN ] MatrixTest.transposeWorks 14: [ OK ] MatrixTest.transposeWorks (0 ms) 14: [ RUN ] MatrixTest.transposeOfSymmetricMatrix 14: [ OK ] MatrixTest.transposeOfSymmetricMatrix (0 ms) 14: [ RUN ] MatrixTest.canCreateFromLegacyMatrix 14: [ OK ] MatrixTest.canCreateFromLegacyMatrix (0 ms) 14: [ RUN ] MatrixTest.canFillLegacyMatrix 14: [ OK ] MatrixTest.canFillLegacyMatrix (0 ms) 14: [----------] 15 tests from MatrixTest (0 ms total) 14: 14: [----------] 25 tests from MultiDimArrayTest 14: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic 14: [ OK ] MultiDimArrayTest.canConstructAndFillStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canConstructAndFillDynamic 14: [ OK ] MultiDimArrayTest.canConstructAndFillDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInStatic 14: [ OK ] MultiDimArrayTest.canSetValuesInStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInDynamic 14: [ OK ] MultiDimArrayTest.canSetValuesInDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructStatic 14: [ OK ] MultiDimArrayTest.canMoveConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructDynamic 14: [ OK ] MultiDimArrayTest.canMoveConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignStatic 14: [ OK ] MultiDimArrayTest.canMoveAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignDynamic 14: [ OK ] MultiDimArrayTest.canMoveAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructStatic 14: [ OK ] MultiDimArrayTest.canCopyConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructDynamic 14: [ OK ] MultiDimArrayTest.canCopyConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignStatic 14: [ OK ] MultiDimArrayTest.canCopyAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignDynamic 14: [ OK ] MultiDimArrayTest.canCopyAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapStatic 14: [ OK ] MultiDimArrayTest.canSwapStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapDynamic 14: [ OK ] MultiDimArrayTest.canSwapDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayFromArray 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayFromArray (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToView 14: [ OK ] MultiDimArrayTest.conversionToView (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToConstView 14: [ OK ] MultiDimArrayTest.conversionToConstView (0 ms) 14: [ RUN ] MultiDimArrayTest.viewBegin 14: [ OK ] MultiDimArrayTest.viewBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.viewEnd 14: [ OK ] MultiDimArrayTest.viewEnd (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstBegin 14: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstEnd 14: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) 14: [----------] 25 tests from MultiDimArrayTest (1 ms total) 14: 14: [----------] 4 tests from MultiDimArrayToMdSpanTest 14: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.convertsToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.constArrayToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.constArrayToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan (0 ms) 14: [----------] 4 tests from MultiDimArrayToMdSpanTest (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/0, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/0.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/0.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanCopyAssign 14: [ OK ] PaddedVectorTest/0.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanMoveAssign 14: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanSwap 14: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/0 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/1, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/1.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/1.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanCopyAssign 14: [ OK ] PaddedVectorTest/1.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanMoveAssign 14: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanSwap 14: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/1 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/2, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/2.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/2.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanCopyAssign 14: [ OK ] PaddedVectorTest/2.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanMoveAssign 14: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanSwap 14: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/2 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/3.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/3.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanCopyAssign 14: [ OK ] PaddedVectorTest/3.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanMoveAssign 14: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanSwap 14: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/3 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/4.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/4.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanCopyAssign 14: [ OK ] PaddedVectorTest/4.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanMoveAssign 14: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanSwap 14: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/4 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/5.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/5.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanCopyAssign 14: [ OK ] PaddedVectorTest/5.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanMoveAssign 14: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanSwap 14: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/5 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/6.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/6.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanCopyAssign 14: [ OK ] PaddedVectorTest/6.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanMoveAssign 14: [ OK ] PaddedVectorTest/6.CanMoveAssign (1 ms) 14: [ RUN ] PaddedVectorTest/6.CanSwap 14: [ OK ] PaddedVectorTest/6.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/6 (1 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/7, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/7.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/7.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanCopyAssign 14: [ OK ] PaddedVectorTest/7.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanMoveAssign 14: [ OK ] PaddedVectorTest/7.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanSwap 14: [ OK ] PaddedVectorTest/7.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/7 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/8, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/8.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/8.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanCopyAssign 14: [ OK ] PaddedVectorTest/8.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanMoveAssign 14: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanSwap 14: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/8 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/9.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/9.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanCopyAssign 14: [ OK ] PaddedVectorTest/9.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanMoveAssign 14: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanSwap 14: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/9 (0 ms total) 14: 14: [----------] 37 tests from RVecTest 14: [ RUN ] RVecTest.CanBeStoredInVector 14: [ OK ] RVecTest.CanBeStoredInVector (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyFrom_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyTo_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAsMutable_rvec 14: [ OK ] RVecTest.WorksAsMutable_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Array 14: [ OK ] RVecTest.WorksAs_rvec_Array (0 ms) 14: [ RUN ] RVecTest.CanAddRVecToRvec 14: [ OK ] RVecTest.CanAddRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanAddAssignRVecToRvec 14: [ OK ] RVecTest.CanAddAssignRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractRVecFromRvec 14: [ OK ] RVecTest.CanSubtractRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractAssignRVecFromRvec 14: [ OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanDotProductRVecByRvec 14: [ OK ] RVecTest.CanDotProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanCrossProductRVecByRvec 14: [ OK ] RVecTest.CanCrossProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVecInplace 14: [ OK ] RVecTest.CanDivideRVecInplace (0 ms) 14: [ RUN ] RVecTest.CanScaleRVec 14: [ OK ] RVecTest.CanScaleRVec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVec 14: [ OK ] RVecTest.CanDivideRVec (0 ms) 14: [ RUN ] RVecTest.CanDoUnitvFromRVec 14: [ OK ] RVecTest.CanDoUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanSqLengthOfRVec 14: [ OK ] RVecTest.CanSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanLengthOfRVec 14: [ OK ] RVecTest.CanLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToRVec 14: [ OK ] RVecTest.CanCastToRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToDVec 14: [ OK ] RVecTest.CanCastToDVec (0 ms) 14: [ RUN ] RVecTest.CanLeftScalarMultiply 14: [ OK ] RVecTest.CanLeftScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanRightScalarMultiply 14: [ OK ] RVecTest.CanRightScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanGetUnitvFromRVec 14: [ OK ] RVecTest.CanGetUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanGetSqLengthOfRVec 14: [ OK ] RVecTest.CanGetSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanGetLengthOfRVec 14: [ OK ] RVecTest.CanGetLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoCrossProductOfRVec 14: [ OK ] RVecTest.CanDoCrossProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoDotProductOfRVec 14: [ OK ] RVecTest.CanDoDotProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanScaleByVector 14: [ OK ] RVecTest.CanScaleByVector (0 ms) 14: [ RUN ] RVecTest.asIVec 14: [ OK ] RVecTest.asIVec (0 ms) 14: [ RUN ] RVecTest.elementWiseMin 14: [ OK ] RVecTest.elementWiseMin (0 ms) 14: [ RUN ] RVecTest.elementWiseMax 14: [ OK ] RVecTest.elementWiseMax (0 ms) 14: [ RUN ] RVecTest.WorksAs_dvec_Reference 14: [ OK ] RVecTest.WorksAs_dvec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_ivec_Reference 14: [ OK ] RVecTest.WorksAs_ivec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Reference 14: [ OK ] RVecTest.WorksAs_rvec_Reference (0 ms) 14: [ RUN ] RVecTest.CopyConstructorWorks 14: [ OK ] RVecTest.CopyConstructorWorks (0 ms) 14: [ RUN ] RVecTest.CopyAssignmentWorks 14: [ OK ] RVecTest.CopyAssignmentWorks (0 ms) 14: [ RUN ] RVecTest.MoveConstructorWorks 14: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 14: [ RUN ] RVecTest.MoveAssignmentWorks 14: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) 14: [----------] 37 tests from RVecTest (0 ms total) 14: 14: [----------] Global test environment tear-down 14: [==========] 204 tests from 29 test cases ran. (45 ms total) 14: [ PASSED ] 204 tests. 14/31 Test #14: MathUnitTests .................... Passed 0.06 sec test 15 Start 15: MdrunUtilityUnitTests 15: Test command: /<>/build/mpich-dp/bin/mdrunutility-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/MdrunUtilityUnitTests.xml" 15: Test timeout computed to be: 30 15: [==========] Running 17 tests from 1 test case. 15: [----------] Global test environment set-up. 15: [----------] 17 tests from ThreadAffinityTest 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 15: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 15: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithUnknownHardware 15: [ OK ] ThreadAffinityTest.DoesNothingWithUnknownHardware (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooManyThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooManyThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeOffset 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeOffset (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeStride 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeStride (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithAuto 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (1 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 15: NOTE: Affinity setting failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 15: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 15: NOTE: Affinity setting for 1/2 threads failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) 15: [----------] 17 tests from ThreadAffinityTest (1 ms total) 15: 15: [----------] Global test environment tear-down 15: [==========] 17 tests from 1 test case ran. (1 ms total) 15: [ PASSED ] 17 tests. 15/31 Test #15: MdrunUtilityUnitTests ............ Passed 0.01 sec test 16 Start 16: MdrunUtilityMpiUnitTests 16: Test command: /usr/bin/mpiexec.mpich "-np" "4" "-host" "localhost" "/<>/build/mpich-dp/bin/mdrunutility-mpi-test" "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/MdrunUtilityMpiUnitTests.xml" 16: Test timeout computed to be: 30 16: [==========] Running 13 tests from 2 test cases. 16: [----------] Global test environment set-up. 16: [----------] 6 tests from ThreadAffinityMultiRankTest 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 16: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 16: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 16: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 16: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) 16: [----------] 6 tests from ThreadAffinityMultiRankTest (3 ms total) 16: 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (1 ms) 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (3 ms total) 16: 16: [----------] Global test environment tear-down 16: [==========] 13 tests from 2 test cases ran. (6 ms total) 16: [ PASSED ] 13 tests. 16/31 Test #16: MdrunUtilityMpiUnitTests ......... Passed 0.11 sec test 17 Start 17: MDSpanTests 17: Test command: /<>/build/mpich-dp/bin/mdspan-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/MDSpanTests.xml" 17: Test timeout computed to be: 30 17: [==========] Running 32 tests from 7 test cases. 17: [----------] Global test environment set-up. 17: [----------] 4 tests from BasicAccessorPolicy 17: [ RUN ] BasicAccessorPolicy.Decay 17: [ OK ] BasicAccessorPolicy.Decay (0 ms) 17: [ RUN ] BasicAccessorPolicy.Access 17: [ OK ] BasicAccessorPolicy.Access (0 ms) 17: [ RUN ] BasicAccessorPolicy.Offset 17: [ OK ] BasicAccessorPolicy.Offset (0 ms) 17: [ RUN ] BasicAccessorPolicy.CopyAccessor 17: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) 17: [----------] 4 tests from BasicAccessorPolicy (0 ms total) 17: 17: [----------] 4 tests from ExtentsTest 17: [ RUN ] ExtentsTest.Construction 17: [ OK ] ExtentsTest.Construction (0 ms) 17: [ RUN ] ExtentsTest.PurelyStatic 17: [ OK ] ExtentsTest.PurelyStatic (0 ms) 17: [ RUN ] ExtentsTest.RankNought 17: [ OK ] ExtentsTest.RankNought (0 ms) 17: [ RUN ] ExtentsTest.Assignment 17: [ OK ] ExtentsTest.Assignment (0 ms) 17: [----------] 4 tests from ExtentsTest (0 ms total) 17: 17: [----------] 8 tests from MdSpanExtension 17: [ RUN ] MdSpanExtension.SlicingAllStatic 17: [ OK ] MdSpanExtension.SlicingAllStatic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingDynamic 17: [ OK ] MdSpanExtension.SlicingDynamic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingAllStatic3D 17: [ OK ] MdSpanExtension.SlicingAllStatic3D (0 ms) 17: [ RUN ] MdSpanExtension.SlicingEqualsView3D 17: [ OK ] MdSpanExtension.SlicingEqualsView3D (0 ms) 17: [ RUN ] MdSpanExtension.additionWorks 17: [ OK ] MdSpanExtension.additionWorks (0 ms) 17: [ RUN ] MdSpanExtension.subtractionWorks 17: [ OK ] MdSpanExtension.subtractionWorks (0 ms) 17: [ RUN ] MdSpanExtension.multiplicationWorks 17: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 17: [ RUN ] MdSpanExtension.divisionWorks 17: [ OK ] MdSpanExtension.divisionWorks (0 ms) 17: [----------] 8 tests from MdSpanExtension (0 ms total) 17: 17: [----------] 3 tests from LayoutTests 17: [ RUN ] LayoutTests.LayoutRightConstruction 17: [ OK ] LayoutTests.LayoutRightConstruction (0 ms) 17: [ RUN ] LayoutTests.LayoutRightProperties 17: [ OK ] LayoutTests.LayoutRightProperties (0 ms) 17: [ RUN ] LayoutTests.LayoutRightOperator 17: [ OK ] LayoutTests.LayoutRightOperator (0 ms) 17: [----------] 3 tests from LayoutTests (0 ms total) 17: 17: [----------] 1 test from MdSpanTest 17: [ RUN ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly 17: [ OK ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly (0 ms) 17: [----------] 1 test from MdSpanTest (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/0, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/0.Rank 17: [ OK ] MdSpanTest/0.Rank (0 ms) 17: [ RUN ] MdSpanTest/0.DynamicRank 17: [ OK ] MdSpanTest/0.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/0.Extents 17: [ OK ] MdSpanTest/0.Extents (0 ms) 17: [ RUN ] MdSpanTest/0.Strides 17: [ OK ] MdSpanTest/0.Strides (0 ms) 17: [ RUN ] MdSpanTest/0.Properties 17: [ OK ] MdSpanTest/0.Properties (0 ms) 17: [ RUN ] MdSpanTest/0.Operator 17: [ OK ] MdSpanTest/0.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/0 (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/1.Rank 17: [ OK ] MdSpanTest/1.Rank (0 ms) 17: [ RUN ] MdSpanTest/1.DynamicRank 17: [ OK ] MdSpanTest/1.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/1.Extents 17: [ OK ] MdSpanTest/1.Extents (0 ms) 17: [ RUN ] MdSpanTest/1.Strides 17: [ OK ] MdSpanTest/1.Strides (0 ms) 17: [ RUN ] MdSpanTest/1.Properties 17: [ OK ] MdSpanTest/1.Properties (0 ms) 17: [ RUN ] MdSpanTest/1.Operator 17: [ OK ] MdSpanTest/1.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/1 (0 ms total) 17: 17: [----------] Global test environment tear-down 17: [==========] 32 tests from 7 test cases ran. (0 ms total) 17: [ PASSED ] 32 tests. 17/31 Test #17: MDSpanTests ...................... Passed 0.01 sec test 18 Start 18: OnlineHelpUnitTests 18: Test command: /<>/build/mpich-dp/bin/onlinehelp-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/OnlineHelpUnitTests.xml" 18: Test timeout computed to be: 30 18: [==========] Running 22 tests from 4 test cases. 18: [----------] Global test environment set-up. 18: [----------] 6 tests from TextTableFormatterTest 18: [ RUN ] TextTableFormatterTest.HandlesBasicCase 18: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesIndentation 18: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 18: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 18: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) 18: [----------] 6 tests from TextTableFormatterTest (0 ms total) 18: 18: [----------] 3 tests from HelpManagerTest 18: [ RUN ] HelpManagerTest.HandlesRootTopic 18: [ OK ] HelpManagerTest.HandlesRootTopic (1 ms) 18: [ RUN ] HelpManagerTest.HandlesSubTopics 18: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 18: [ RUN ] HelpManagerTest.HandlesInvalidTopics 18: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) 18: [----------] 3 tests from HelpManagerTest (1 ms total) 18: 18: [----------] 2 tests from HelpTopicFormattingTest 18: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 18: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 18: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 18: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) 18: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 18: 18: [----------] 11 tests from HelpWriterContextTest 18: [ RUN ] HelpWriterContextTest.FormatsParagraphs 18: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs 18: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 18: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 18: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralText 18: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsBulletList 18: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 18: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 18: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsGridTable 18: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsTitles 18: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) 18: [----------] 11 tests from HelpWriterContextTest (0 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 22 tests from 4 test cases ran. (1 ms total) 18: [ PASSED ] 22 tests. 18/31 Test #18: OnlineHelpUnitTests .............. Passed 0.01 sec test 19 Start 19: OptionsUnitTests 19: Test command: /<>/build/mpich-dp/bin/options-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/OptionsUnitTests.xml" 19: Test timeout computed to be: 30 19: [==========] Running 110 tests from 18 test cases. 19: [----------] Global test environment set-up. 19: [----------] 5 tests from AbstractOptionStorageTest 19: [ RUN ] AbstractOptionStorageTest.HandlesSetInFinish 19: [ OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueRemoval 19: [ OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 19: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) 19: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 19: 19: [----------] 8 tests from FileNameOptionTest 19: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredOptionWithoutValue 19: [ OK ] FileNameOptionTest.HandlesRequiredOptionWithoutValue (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalUnsetOption 19: [ OK ] FileNameOptionTest.HandlesOptionalUnsetOption (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 19: [----------] 8 tests from FileNameOptionTest (0 ms total) 19: 19: [----------] 15 tests from FileNameOptionManagerTest 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtension (1 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 19: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 19: [----------] 15 tests from FileNameOptionManagerTest (1 ms total) 19: 19: [----------] 1 test from OptionsTest 19: [ RUN ] OptionsTest.FailsOnNonsafeStorage 19: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) 19: [----------] 1 test from OptionsTest (0 ms total) 19: 19: [----------] 9 tests from OptionsAssignerTest 19: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter 19: [ OK ] OptionsAssignerTest.HandlesMissingRequiredParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue 19: [ OK ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesInvalidMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesInvalidMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMissingValue 19: [ OK ] OptionsAssignerTest.HandlesMissingValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesExtraValue 19: [ OK ] OptionsAssignerTest.HandlesExtraValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesGroups 19: [ OK ] OptionsAssignerTest.HandlesGroups (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesSections 19: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 19: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) 19: [----------] 9 tests from OptionsAssignerTest (0 ms total) 19: 19: [----------] 4 tests from OptionsAssignerBooleanTest 19: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue 19: [ OK ] OptionsAssignerBooleanTest.StoresYesValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue 19: [ OK ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo 19: [ OK ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue 19: [ OK ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue (0 ms) 19: [----------] 4 tests from OptionsAssignerBooleanTest (0 ms total) 19: 19: [----------] 13 tests from OptionsAssignerIntegerTest 19: [ RUN ] OptionsAssignerIntegerTest.StoresSingleValue 19: [ OK ] OptionsAssignerIntegerTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesInvalidValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesOverflow 19: [ OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet 19: [ OK ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesBothDefaultValues 19: [ OK ] OptionsAssignerIntegerTest.HandlesBothDefaultValues (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresToVector 19: [ OK ] OptionsAssignerIntegerTest.StoresToVector (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectors 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectors (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms) 19: [----------] 13 tests from OptionsAssignerIntegerTest (0 ms total) 19: 19: [----------] 5 tests from OptionsAssignerDoubleTest 19: [ RUN ] OptionsAssignerDoubleTest.StoresSingleValue 19: [ OK ] OptionsAssignerDoubleTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 19: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) 19: [----------] 5 tests from OptionsAssignerDoubleTest (0 ms total) 19: 19: [----------] 9 tests from OptionsAssignerStringTest 19: [ RUN ] OptionsAssignerStringTest.StoresSingleValue 19: [ OK ] OptionsAssignerStringTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValue (1 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesIncorrectEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.CompletesEnumValue 19: [ OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumWithNoValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 9 tests from OptionsAssignerStringTest (1 ms total) 19: 19: [----------] 6 tests from OptionsAssignerEnumTest 19: [ RUN ] OptionsAssignerEnumTest.StoresSingleValue 19: [ OK ] OptionsAssignerEnumTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.StoresVectorValues 19: [ OK ] OptionsAssignerEnumTest.StoresVectorValues (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange 19: [ OK ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 6 tests from OptionsAssignerEnumTest (0 ms total) 19: 19: [----------] 8 tests from RepeatingOptionSectionTest 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesSingleInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesSingleInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesDefaultValue 19: [ OK ] RepeatingOptionSectionTest.HandlesDefaultValue (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesTwoInstances 19: [ OK ] RepeatingOptionSectionTest.HandlesTwoInstances (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 19: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) 19: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total) 19: 19: [----------] 1 test from TimeUnitManagerTest 19: [ RUN ] TimeUnitManagerTest.BasicOperations 19: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) 19: [----------] 1 test from TimeUnitManagerTest (0 ms total) 19: 19: [----------] 4 tests from TimeUnitBehaviorTest 19: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue 19: [ OK ] TimeUnitBehaviorTest.ScalesAssignedOptionValue (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues 19: [ OK ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources 19: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 19: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (0 ms) 19: [----------] 4 tests from TimeUnitBehaviorTest (0 ms total) 19: 19: [----------] 2 tests from TreeValueSupportAssignTest 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms) 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms) 19: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total) 19: 19: [----------] 1 test from TreeValueSupportAssignErrorTest 19: [ RUN ] TreeValueSupportAssignErrorTest.HandlesInvalidValue 19: [ OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (0 ms) 19: [----------] 1 test from TreeValueSupportAssignErrorTest (0 ms total) 19: 19: [----------] 5 tests from TreeValueSupportCheckTest 19: [ RUN ] TreeValueSupportCheckTest.HandlesEmpty 19: [ OK ] TreeValueSupportCheckTest.HandlesEmpty (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 19: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 19: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) 19: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 19: 19: [----------] 6 tests from TreeValueSupportAdjustTest 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 19: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 19: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) 19: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 19: 19: [----------] 8 tests from TreeValueSupportTest 19: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 19: [ OK ] TreeValueSupportTest.SupportsBooleanOption (1 ms) 19: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 19: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsInt64Option 19: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsStringOption 19: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsFloatOption 19: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 19: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumIntOption 19: [ OK ] TreeValueSupportTest.SupportsEnumIntOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumOption 19: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) 19: [----------] 8 tests from TreeValueSupportTest (1 ms total) 19: 19: [----------] Global test environment tear-down 19: [==========] 110 tests from 18 test cases ran. (3 ms total) 19: [ PASSED ] 110 tests. 19/31 Test #19: OptionsUnitTests ................. Passed 0.01 sec test 20 Start 20: PbcutilUnitTest 20: Test command: /<>/build/mpich-dp/bin/pbcutil-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/PbcutilUnitTest.xml" 20: Test timeout computed to be: 30 20: [==========] Running 3 tests from 2 test cases. 20: [----------] Global test environment set-up. 20: [----------] 1 test from PbcTest 20: [ RUN ] PbcTest.CalcShiftsWorks 20: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 20: [----------] 1 test from PbcTest (0 ms total) 20: 20: [----------] 2 tests from PbcEnumsTest 20: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.CenteringTypeNamesAreCorrect (0 ms) 20: [ RUN ] PbcEnumsTest.UnitCellTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.UnitCellTypeNamesAreCorrect (0 ms) 20: [----------] 2 tests from PbcEnumsTest (0 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 3 tests from 2 test cases ran. (0 ms total) 20: [ PASSED ] 3 tests. 20/31 Test #20: PbcutilUnitTest .................. Passed 0.01 sec test 21 Start 21: RandomUnitTests 21: Test command: /<>/build/mpich-dp/bin/random-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/RandomUnitTests.xml" 21: Test timeout computed to be: 30 21: [==========] Running 44 tests from 10 test cases. 21: [----------] Global test environment set-up. 21: [----------] 4 tests from ExponentialDistributionTest 21: [ RUN ] ExponentialDistributionTest.Output 21: [ OK ] ExponentialDistributionTest.Output (0 ms) 21: [ RUN ] ExponentialDistributionTest.Logical 21: [ OK ] ExponentialDistributionTest.Logical (0 ms) 21: [ RUN ] ExponentialDistributionTest.Reset 21: [ OK ] ExponentialDistributionTest.Reset (0 ms) 21: [ RUN ] ExponentialDistributionTest.AltParam 21: [ OK ] ExponentialDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from ExponentialDistributionTest (0 ms total) 21: 21: [----------] 4 tests from GammaDistributionTest 21: [ RUN ] GammaDistributionTest.Output 21: [ OK ] GammaDistributionTest.Output (0 ms) 21: [ RUN ] GammaDistributionTest.Logical 21: [ OK ] GammaDistributionTest.Logical (0 ms) 21: [ RUN ] GammaDistributionTest.Reset 21: [ OK ] GammaDistributionTest.Reset (0 ms) 21: [ RUN ] GammaDistributionTest.AltParam 21: [ OK ] GammaDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from GammaDistributionTest (0 ms total) 21: 21: [----------] 4 tests from NormalDistributionTest 21: [ RUN ] NormalDistributionTest.Output 21: [ OK ] NormalDistributionTest.Output (0 ms) 21: [ RUN ] NormalDistributionTest.Logical 21: [ OK ] NormalDistributionTest.Logical (0 ms) 21: [ RUN ] NormalDistributionTest.Reset 21: [ OK ] NormalDistributionTest.Reset (0 ms) 21: [ RUN ] NormalDistributionTest.AltParam 21: [ OK ] NormalDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from NormalDistributionTest (0 ms total) 21: 21: [----------] 1 test from SeedTest 21: [ RUN ] SeedTest.makeRandomSeed 21: [ OK ] SeedTest.makeRandomSeed (0 ms) 21: [----------] 1 test from SeedTest (0 ms total) 21: 21: [----------] 6 tests from TabulatedNormalDistributionTest 21: [ RUN ] TabulatedNormalDistributionTest.Output14 21: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Output16 21: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 21: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Logical 21: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Reset 21: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.AltParam 21: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) 21: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 21: 21: [----------] 1 test from TabulatedNormalDistributionTableTest 21: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties 21: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (0 ms) 21: [----------] 1 test from TabulatedNormalDistributionTableTest (0 ms total) 21: 21: [----------] 6 tests from ThreeFry2x64Test 21: [ RUN ] ThreeFry2x64Test.Logical 21: [ OK ] ThreeFry2x64Test.Logical (0 ms) 21: [ RUN ] ThreeFry2x64Test.InternalCounterSequence 21: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 21: [ RUN ] ThreeFry2x64Test.Reseed 21: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 21: [ RUN ] ThreeFry2x64Test.Discard 21: [ OK ] ThreeFry2x64Test.Discard (0 ms) 21: [ RUN ] ThreeFry2x64Test.InvalidCounter 21: [ OK ] ThreeFry2x64Test.InvalidCounter (1 ms) 21: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 21: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) 21: [----------] 6 tests from ThreeFry2x64Test (1 ms total) 21: 21: [----------] 4 tests from UniformIntDistributionTest 21: [ RUN ] UniformIntDistributionTest.Output 21: [ OK ] UniformIntDistributionTest.Output (0 ms) 21: [ RUN ] UniformIntDistributionTest.Logical 21: [ OK ] UniformIntDistributionTest.Logical (0 ms) 21: [ RUN ] UniformIntDistributionTest.Reset 21: [ OK ] UniformIntDistributionTest.Reset (0 ms) 21: [ RUN ] UniformIntDistributionTest.AltParam 21: [ OK ] UniformIntDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from UniformIntDistributionTest (0 ms total) 21: 21: [----------] 5 tests from UniformRealDistributionTest 21: [ RUN ] UniformRealDistributionTest.GenerateCanonical 21: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Output 21: [ OK ] UniformRealDistributionTest.Output (0 ms) 21: [ RUN ] UniformRealDistributionTest.Logical 21: [ OK ] UniformRealDistributionTest.Logical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Reset 21: [ OK ] UniformRealDistributionTest.Reset (0 ms) 21: [ RUN ] UniformRealDistributionTest.AltParam 21: [ OK ] UniformRealDistributionTest.AltParam (0 ms) 21: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 21: 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 21: 21: [----------] Global test environment tear-down 21: [==========] 44 tests from 10 test cases ran. (2 ms total) 21: [ PASSED ] 44 tests. 21/31 Test #21: RandomUnitTests .................. Passed 0.02 sec test 22 Start 22: RestraintTests 22: Test command: /<>/build/mpich-dp/bin/restraintpotential-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/RestraintTests.xml" 22: Test timeout computed to be: 30 22: [==========] Running 1 test from 1 test case. 22: [----------] Global test environment set-up. 22: [----------] 1 test from RestraintManager 22: [ RUN ] RestraintManager.restraintList 22: [ OK ] RestraintManager.restraintList (0 ms) 22: [----------] 1 test from RestraintManager (0 ms total) 22: 22: [----------] Global test environment tear-down 22: [==========] 1 test from 1 test case ran. (0 ms total) 22: [ PASSED ] 1 test. 22/31 Test #22: RestraintTests ................... Passed 0.01 sec test 23 Start 23: TableUnitTests 23: Test command: /<>/build/mpich-dp/bin/table-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/TableUnitTests.xml" 23: Test timeout computed to be: 30 23: [==========] Running 20 tests from 2 test cases. 23: [----------] Global test environment set-up. 23: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 23: [ RUN ] SplineTableTest/0.HandlesIncorrectInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 23: [ RUN ] SplineTableTest/0.Sinc 23: [ OK ] SplineTableTest/0.Sinc (1 ms) 23: [ RUN ] SplineTableTest/0.LJ12 23: [ OK ] SplineTableTest/0.LJ12 (6 ms) 23: [ RUN ] SplineTableTest/0.PmeCorrection 23: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 23: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 23: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/0.TwoFunctions 23: [ OK ] SplineTableTest/0.TwoFunctions (12 ms) 23: [ RUN ] SplineTableTest/0.ThreeFunctions 23: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) 23: [ RUN ] SplineTableTest/0.Simd 23: [ OK ] SplineTableTest/0.Simd (3 ms) 23: [ RUN ] SplineTableTest/0.SimdTwoFunctions 23: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) 23: [----------] 10 tests from SplineTableTest/0 (46 ms total) 23: 23: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 23: [ RUN ] SplineTableTest/1.HandlesIncorrectInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 23: [ RUN ] SplineTableTest/1.Sinc 23: [ OK ] SplineTableTest/1.Sinc (1 ms) 23: [ RUN ] SplineTableTest/1.LJ12 23: [ OK ] SplineTableTest/1.LJ12 (17 ms) 23: [ RUN ] SplineTableTest/1.PmeCorrection 23: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 23: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (1 ms) 23: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/1.TwoFunctions 23: [ OK ] SplineTableTest/1.TwoFunctions (34 ms) 23: [ RUN ] SplineTableTest/1.ThreeFunctions 23: [ OK ] SplineTableTest/1.ThreeFunctions (38 ms) 23: [ RUN ] SplineTableTest/1.Simd 23: [ OK ] SplineTableTest/1.Simd (7 ms) 23: [ RUN ] SplineTableTest/1.SimdTwoFunctions 23: [ OK ] SplineTableTest/1.SimdTwoFunctions (30 ms) 23: [----------] 10 tests from SplineTableTest/1 (128 ms total) 23: 23: [----------] Global test environment tear-down 23: [==========] 20 tests from 2 test cases ran. (174 ms total) 23: [ PASSED ] 20 tests. 23/31 Test #23: TableUnitTests ................... Passed 0.19 sec test 24 Start 24: TaskAssignmentUnitTests 24: Test command: /<>/build/mpich-dp/bin/taskassignment-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/TaskAssignmentUnitTests.xml" 24: Test timeout computed to be: 30 24: [==========] Running 3 tests from 2 test cases. 24: [----------] Global test environment set-up. 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 24: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork 24: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 24: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 24: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 24: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow 24: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms) 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 2 test cases ran. (0 ms total) 24: [ PASSED ] 3 tests. 24/31 Test #24: TaskAssignmentUnitTests .......... Passed 0.01 sec test 25 Start 25: TopologyTest 25: Test command: /<>/build/mpich-dp/bin/topology-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/TopologyTest.xml" 25: Test timeout computed to be: 30 25: [==========] Running 11 tests from 3 test cases. 25: [----------] Global test environment set-up. 25: [----------] 3 tests from ExclusionBlockTest 25: [ RUN ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks 25: [ OK ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks (0 ms) 25: [ RUN ] ExclusionBlockTest.ConvertExclusionBlockToBlocka 25: [ OK ] ExclusionBlockTest.ConvertExclusionBlockToBlocka (0 ms) 25: [ RUN ] ExclusionBlockTest.MergeExclusions 25: [ OK ] ExclusionBlockTest.MergeExclusions (0 ms) 25: [----------] 3 tests from ExclusionBlockTest (0 ms total) 25: 25: [----------] 2 tests from MtopTest 25: [ RUN ] MtopTest.RangeBasedLoop 25: [ OK ] MtopTest.RangeBasedLoop (0 ms) 25: [ RUN ] MtopTest.Operators 25: [ OK ] MtopTest.Operators (0 ms) 25: [----------] 2 tests from MtopTest (0 ms total) 25: 25: [----------] 6 tests from SymtabTest 25: [ RUN ] SymtabTest.EmptyOnOpen 25: [ OK ] SymtabTest.EmptyOnOpen (0 ms) 25: [ RUN ] SymtabTest.AddSingleEntry 25: [ OK ] SymtabTest.AddSingleEntry (0 ms) 25: [ RUN ] SymtabTest.AddTwoDistinctEntries 25: [ OK ] SymtabTest.AddTwoDistinctEntries (0 ms) 25: [ RUN ] SymtabTest.TryToAddDuplicates 25: [ OK ] SymtabTest.TryToAddDuplicates (0 ms) 25: [ RUN ] SymtabTest.AddLargeNumberOfEntries 25: [ OK ] SymtabTest.AddLargeNumberOfEntries (0 ms) 25: [ RUN ] SymtabTest.NoDuplicatesInLargeTable 25: [ OK ] SymtabTest.NoDuplicatesInLargeTable (0 ms) 25: [----------] 6 tests from SymtabTest (0 ms total) 25: 25: [----------] Global test environment tear-down 25: [==========] 11 tests from 3 test cases ran. (0 ms total) 25: [ PASSED ] 11 tests. 25/31 Test #25: TopologyTest ..................... Passed 0.01 sec test 26 Start 26: PullTest 26: Test command: /<>/build/mpich-dp/bin/pull-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/PullTest.xml" 26: Test timeout computed to be: 30 26: [==========] Running 5 tests from 1 test case. 26: [----------] Global test environment set-up. 26: [----------] 5 tests from PullTest 26: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox 26: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 26: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzTricBox 26: [ OK ] PullTest.MaxPullDistanceXyzTricBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzLongBox 26: [ OK ] PullTest.MaxPullDistanceXyzLongBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 26: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 26: [----------] 5 tests from PullTest (0 ms total) 26: 26: [----------] Global test environment tear-down 26: [==========] 5 tests from 1 test case ran. (0 ms total) 26: [ PASSED ] 5 tests. 26/31 Test #26: PullTest ......................... Passed 0.01 sec test 27 Start 27: AwhTest 27: Test command: /<>/build/mpich-dp/bin/awh-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/AwhTest.xml" 27: Test timeout computed to be: 30 27: [==========] Running 12 tests from 4 test cases. 27: [----------] Global test environment set-up. 27: [----------] 1 test from BiasTest 27: [ RUN ] BiasTest.DetectsCovering 27: [ OK ] BiasTest.DetectsCovering (1 ms) 27: [----------] 1 test from BiasTest (1 ms total) 27: 27: [----------] 1 test from gridTest 27: [ RUN ] gridTest.neighborhood 27: [ OK ] gridTest.neighborhood (0 ms) 27: [----------] 1 test from gridTest (0 ms total) 27: 27: [----------] 8 tests from WithParameters/BiasTest 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/4 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/5 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) 27: [----------] 8 tests from WithParameters/BiasTest (2 ms total) 27: 27: [----------] 2 tests from WithParameters/BiasStateTest 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) 27: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 27: 27: [----------] Global test environment tear-down 27: [==========] 12 tests from 4 test cases ran. (3 ms total) 27: [ PASSED ] 12 tests. 27/31 Test #27: AwhTest .......................... Passed 0.01 sec test 28 Start 28: SimdUnitTests 28: Test command: /<>/build/mpich-dp/bin/simd-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/SimdUnitTests.xml" 28: Test timeout computed to be: 30 28: [==========] Running 247 tests from 19 test cases. 28: [----------] Global test environment set-up. 28: [----------] 6 tests from SimdBootstrapTest 28: [ RUN ] SimdBootstrapTest.loadStore 28: [ OK ] SimdBootstrapTest.loadStore (0 ms) 28: [ RUN ] SimdBootstrapTest.loadU 28: [ OK ] SimdBootstrapTest.loadU (0 ms) 28: [ RUN ] SimdBootstrapTest.storeU 28: [ OK ] SimdBootstrapTest.storeU (0 ms) 28: [ RUN ] SimdBootstrapTest.loadStoreI 28: [ OK ] SimdBootstrapTest.loadStoreI (0 ms) 28: [ RUN ] SimdBootstrapTest.loadUI 28: [ OK ] SimdBootstrapTest.loadUI (0 ms) 28: [ RUN ] SimdBootstrapTest.storeUI 28: [ OK ] SimdBootstrapTest.storeUI (0 ms) 28: [----------] 6 tests from SimdBootstrapTest (0 ms total) 28: 28: [----------] 1 test from SimdTest 28: [ RUN ] SimdTest.GmxAligned 28: [ OK ] SimdTest.GmxAligned (0 ms) 28: [----------] 1 test from SimdTest (0 ms total) 28: 28: [----------] 42 tests from SimdFloatingpointTest 28: [ RUN ] SimdFloatingpointTest.setZero 28: [ OK ] SimdFloatingpointTest.setZero (0 ms) 28: [ RUN ] SimdFloatingpointTest.set 28: [ OK ] SimdFloatingpointTest.set (0 ms) 28: [ RUN ] SimdFloatingpointTest.add 28: [ OK ] SimdFloatingpointTest.add (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskAdd 28: [ OK ] SimdFloatingpointTest.maskAdd (0 ms) 28: [ RUN ] SimdFloatingpointTest.sub 28: [ OK ] SimdFloatingpointTest.sub (0 ms) 28: [ RUN ] SimdFloatingpointTest.mul 28: [ OK ] SimdFloatingpointTest.mul (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzMul 28: [ OK ] SimdFloatingpointTest.maskzMul (0 ms) 28: [ RUN ] SimdFloatingpointTest.fma 28: [ OK ] SimdFloatingpointTest.fma (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzFma 28: [ OK ] SimdFloatingpointTest.maskzFma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fms 28: [ OK ] SimdFloatingpointTest.fms (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnma 28: [ OK ] SimdFloatingpointTest.fnma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnms 28: [ OK ] SimdFloatingpointTest.fnms (0 ms) 28: [ RUN ] SimdFloatingpointTest.abs 28: [ OK ] SimdFloatingpointTest.abs (0 ms) 28: [ RUN ] SimdFloatingpointTest.neg 28: [ OK ] SimdFloatingpointTest.neg (0 ms) 28: [ RUN ] SimdFloatingpointTest.and 28: [ OK ] SimdFloatingpointTest.and (0 ms) 28: [ RUN ] SimdFloatingpointTest.or 28: [ OK ] SimdFloatingpointTest.or (0 ms) 28: [ RUN ] SimdFloatingpointTest.xor 28: [ OK ] SimdFloatingpointTest.xor (0 ms) 28: [ RUN ] SimdFloatingpointTest.andNot 28: [ OK ] SimdFloatingpointTest.andNot (0 ms) 28: [ RUN ] SimdFloatingpointTest.max 28: [ OK ] SimdFloatingpointTest.max (0 ms) 28: [ RUN ] SimdFloatingpointTest.min 28: [ OK ] SimdFloatingpointTest.min (0 ms) 28: [ RUN ] SimdFloatingpointTest.round 28: [ OK ] SimdFloatingpointTest.round (0 ms) 28: [ RUN ] SimdFloatingpointTest.roundMode 28: [ OK ] SimdFloatingpointTest.roundMode (0 ms) 28: [ RUN ] SimdFloatingpointTest.trunc 28: [ OK ] SimdFloatingpointTest.trunc (0 ms) 28: [ RUN ] SimdFloatingpointTest.frexp 28: [ OK ] SimdFloatingpointTest.frexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.ldexp 28: [ OK ] SimdFloatingpointTest.ldexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.rsqrt 28: [ OK ] SimdFloatingpointTest.rsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRsqrt 28: [ OK ] SimdFloatingpointTest.maskzRsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.rcp 28: [ OK ] SimdFloatingpointTest.rcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRcp 28: [ OK ] SimdFloatingpointTest.maskzRcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpEqAndSelectByMask 28: [ OK ] SimdFloatingpointTest.cmpEqAndSelectByMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.selectByNotMask 28: [ OK ] SimdFloatingpointTest.selectByNotMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpNe 28: [ OK ] SimdFloatingpointTest.cmpNe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLe 28: [ OK ] SimdFloatingpointTest.cmpLe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLt 28: [ OK ] SimdFloatingpointTest.cmpLt (0 ms) 28: [ RUN ] SimdFloatingpointTest.testBits 28: [ OK ] SimdFloatingpointTest.testBits (0 ms) 28: [ RUN ] SimdFloatingpointTest.andB 28: [ OK ] SimdFloatingpointTest.andB (0 ms) 28: [ RUN ] SimdFloatingpointTest.orB 28: [ OK ] SimdFloatingpointTest.orB (0 ms) 28: [ RUN ] SimdFloatingpointTest.anyTrueB 28: [ OK ] SimdFloatingpointTest.anyTrueB (0 ms) 28: [ RUN ] SimdFloatingpointTest.blend 28: [ OK ] SimdFloatingpointTest.blend (0 ms) 28: [ RUN ] SimdFloatingpointTest.reduce 28: [ OK ] SimdFloatingpointTest.reduce (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 28: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 28: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) 28: [----------] 42 tests from SimdFloatingpointTest (1 ms total) 28: 28: [----------] 13 tests from SimdFloatingpointUtilTest 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterStoreU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterStoreU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.expandScalarsToTriplets 28: [ OK ] SimdFloatingpointUtilTest.expandScalarsToTriplets (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.reduceIncr4Sum 28: [ OK ] SimdFloatingpointUtilTest.reduceIncr4Sum (0 ms) 28: [----------] 13 tests from SimdFloatingpointUtilTest (0 ms total) 28: 28: [----------] 3 tests from SimdVectorOperationsTest 28: [ RUN ] SimdVectorOperationsTest.iprod 28: [ OK ] SimdVectorOperationsTest.iprod (0 ms) 28: [ RUN ] SimdVectorOperationsTest.norm2 28: [ OK ] SimdVectorOperationsTest.norm2 (0 ms) 28: [ RUN ] SimdVectorOperationsTest.cprod 28: [ OK ] SimdVectorOperationsTest.cprod (0 ms) 28: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 28: 28: [----------] 56 tests from SimdMathTest 28: [ RUN ] SimdMathTest.generateTestPointsDouble 28: [ OK ] SimdMathTest.generateTestPointsDouble (1 ms) 28: [ RUN ] SimdMathTest.copysign 28: [ OK ] SimdMathTest.copysign (0 ms) 28: [ RUN ] SimdMathTest.invsqrt 28: [ OK ] SimdMathTest.invsqrt (1 ms) 28: [ RUN ] SimdMathTest.maskzInvsqrt 28: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPair 28: [ OK ] SimdMathTest.invsqrtPair (1 ms) 28: [ RUN ] SimdMathTest.sqrt 28: [ OK ] SimdMathTest.sqrt (1 ms) 28: [ RUN ] SimdMathTest.sqrtUnsafe 28: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 28: [ RUN ] SimdMathTest.inv 28: [ OK ] SimdMathTest.inv (1 ms) 28: [ RUN ] SimdMathTest.maskzInv 28: [ OK ] SimdMathTest.maskzInv (0 ms) 28: [ RUN ] SimdMathTest.cbrt 28: [ OK ] SimdMathTest.cbrt (0 ms) 28: [ RUN ] SimdMathTest.invcbrt 28: [ OK ] SimdMathTest.invcbrt (2 ms) 28: [ RUN ] SimdMathTest.log2 28: [ OK ] SimdMathTest.log2 (0 ms) 28: [ RUN ] SimdMathTest.log 28: [ OK ] SimdMathTest.log (1 ms) 28: [ RUN ] SimdMathTest.exp2 28: [ OK ] SimdMathTest.exp2 (1 ms) 28: [ RUN ] SimdMathTest.exp2Unsafe 28: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 28: [ RUN ] SimdMathTest.exp 28: [ OK ] SimdMathTest.exp (2 ms) 28: [ RUN ] SimdMathTest.expUnsafe 28: [ OK ] SimdMathTest.expUnsafe (1 ms) 28: [ RUN ] SimdMathTest.pow 28: [ OK ] SimdMathTest.pow (0 ms) 28: [ RUN ] SimdMathTest.powUnsafe 28: [ OK ] SimdMathTest.powUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erf 28: [ OK ] SimdMathTest.erf (0 ms) 28: [ RUN ] SimdMathTest.erfc 28: [ OK ] SimdMathTest.erfc (1 ms) 28: [ RUN ] SimdMathTest.sin 28: [ OK ] SimdMathTest.sin (1 ms) 28: [ RUN ] SimdMathTest.cos 28: [ OK ] SimdMathTest.cos (1 ms) 28: [ RUN ] SimdMathTest.tan 28: [ OK ] SimdMathTest.tan (1 ms) 28: [ RUN ] SimdMathTest.asin 28: [ OK ] SimdMathTest.asin (1 ms) 28: [ RUN ] SimdMathTest.acos 28: [ OK ] SimdMathTest.acos (0 ms) 28: [ RUN ] SimdMathTest.atan 28: [ OK ] SimdMathTest.atan (1 ms) 28: [ RUN ] SimdMathTest.atan2 28: [ OK ] SimdMathTest.atan2 (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrection 28: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrection 28: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 28: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracy 28: [ OK ] SimdMathTest.sqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (1 ms) 28: [ RUN ] SimdMathTest.invSingleAccuracy 28: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cbrtSingleAccuracy 28: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 28: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.log2SingleAccuracy 28: [ OK ] SimdMathTest.log2SingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.logSingleAccuracy 28: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracy 28: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 28: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (1 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracy 28: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (1 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracy 28: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erfSingleAccuracy 28: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.erfcSingleAccuracy 28: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.sinSingleAccuracy 28: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cosSingleAccuracy 28: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.tanSingleAccuracy 28: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.asinSingleAccuracy 28: [ OK ] SimdMathTest.asinSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.acosSingleAccuracy 28: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.atanSingleAccuracy 28: [ OK ] SimdMathTest.atanSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.atan2SingleAccuracy 28: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (1 ms) 28: [----------] 56 tests from SimdMathTest (34 ms total) 28: 28: [----------] 1 test from EmptyArrayRefTest 28: [ RUN ] EmptyArrayRefTest.IsEmpty 28: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 28: [----------] 1 test from EmptyArrayRefTest (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/0 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/1 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/2 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/3 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/0.Assignment 28: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/1.Assignment 28: [ OK ] ArrayRefReadWriteTest/1.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/1 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/0.Basic 28: [ OK ] ArrayRefArithmeticTest/0.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/1.Basic 28: [ OK ] ArrayRefArithmeticTest/1.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/1 (0 ms total) 28: 28: [----------] 23 tests from SimdIntegerTest 28: [ RUN ] SimdIntegerTest.setZero 28: [ OK ] SimdIntegerTest.setZero (0 ms) 28: [ RUN ] SimdIntegerTest.set 28: [ OK ] SimdIntegerTest.set (0 ms) 28: [ RUN ] SimdIntegerTest.add 28: [ OK ] SimdIntegerTest.add (0 ms) 28: [ RUN ] SimdIntegerTest.sub 28: [ OK ] SimdIntegerTest.sub (0 ms) 28: [ RUN ] SimdIntegerTest.mul 28: [ OK ] SimdIntegerTest.mul (0 ms) 28: [ RUN ] SimdIntegerTest.and 28: [ OK ] SimdIntegerTest.and (0 ms) 28: [ RUN ] SimdIntegerTest.andNot 28: [ OK ] SimdIntegerTest.andNot (0 ms) 28: [ RUN ] SimdIntegerTest.or 28: [ OK ] SimdIntegerTest.or (0 ms) 28: [ RUN ] SimdIntegerTest.xor 28: [ OK ] SimdIntegerTest.xor (0 ms) 28: [ RUN ] SimdIntegerTest.extract 28: [ OK ] SimdIntegerTest.extract (0 ms) 28: [ RUN ] SimdIntegerTest.cvtR2I 28: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvttR2I 28: [ OK ] SimdIntegerTest.cvttR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvtI2R 28: [ OK ] SimdIntegerTest.cvtI2R (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectNotMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectNotMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpLt 28: [ OK ] SimdIntegerTest.cmpLt (0 ms) 28: [ RUN ] SimdIntegerTest.testBits 28: [ OK ] SimdIntegerTest.testBits (0 ms) 28: [ RUN ] SimdIntegerTest.andB 28: [ OK ] SimdIntegerTest.andB (0 ms) 28: [ RUN ] SimdIntegerTest.orB 28: [ OK ] SimdIntegerTest.orB (0 ms) 28: [ RUN ] SimdIntegerTest.anyTrue 28: [ OK ] SimdIntegerTest.anyTrue (0 ms) 28: [ RUN ] SimdIntegerTest.blend 28: [ OK ] SimdIntegerTest.blend (0 ms) 28: [ RUN ] SimdIntegerTest.cvtB2IB 28: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 28: [ RUN ] SimdIntegerTest.cvtIB2B 28: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) 28: [----------] 23 tests from SimdIntegerTest (0 ms total) 28: 28: [----------] 41 tests from SimdScalarTest 28: [ RUN ] SimdScalarTest.load 28: [ OK ] SimdScalarTest.load (0 ms) 28: [ RUN ] SimdScalarTest.loadU 28: [ OK ] SimdScalarTest.loadU (0 ms) 28: [ RUN ] SimdScalarTest.store 28: [ OK ] SimdScalarTest.store (0 ms) 28: [ RUN ] SimdScalarTest.storeU 28: [ OK ] SimdScalarTest.storeU (0 ms) 28: [ RUN ] SimdScalarTest.setZero 28: [ OK ] SimdScalarTest.setZero (0 ms) 28: [ RUN ] SimdScalarTest.andNot 28: [ OK ] SimdScalarTest.andNot (0 ms) 28: [ RUN ] SimdScalarTest.fma 28: [ OK ] SimdScalarTest.fma (0 ms) 28: [ RUN ] SimdScalarTest.fms 28: [ OK ] SimdScalarTest.fms (0 ms) 28: [ RUN ] SimdScalarTest.fnma 28: [ OK ] SimdScalarTest.fnma (0 ms) 28: [ RUN ] SimdScalarTest.fnms 28: [ OK ] SimdScalarTest.fnms (0 ms) 28: [ RUN ] SimdScalarTest.maskAdd 28: [ OK ] SimdScalarTest.maskAdd (0 ms) 28: [ RUN ] SimdScalarTest.maskzMul 28: [ OK ] SimdScalarTest.maskzMul (0 ms) 28: [ RUN ] SimdScalarTest.maskzFma 28: [ OK ] SimdScalarTest.maskzFma (0 ms) 28: [ RUN ] SimdScalarTest.abs 28: [ OK ] SimdScalarTest.abs (0 ms) 28: [ RUN ] SimdScalarTest.max 28: [ OK ] SimdScalarTest.max (0 ms) 28: [ RUN ] SimdScalarTest.min 28: [ OK ] SimdScalarTest.min (0 ms) 28: [ RUN ] SimdScalarTest.round 28: [ OK ] SimdScalarTest.round (0 ms) 28: [ RUN ] SimdScalarTest.trunc 28: [ OK ] SimdScalarTest.trunc (0 ms) 28: [ RUN ] SimdScalarTest.reduce 28: [ OK ] SimdScalarTest.reduce (0 ms) 28: [ RUN ] SimdScalarTest.testBits 28: [ OK ] SimdScalarTest.testBits (0 ms) 28: [ RUN ] SimdScalarTest.anyTrue 28: [ OK ] SimdScalarTest.anyTrue (0 ms) 28: [ RUN ] SimdScalarTest.selectByMask 28: [ OK ] SimdScalarTest.selectByMask (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMask 28: [ OK ] SimdScalarTest.selectByNotMask (0 ms) 28: [ RUN ] SimdScalarTest.blend 28: [ OK ] SimdScalarTest.blend (0 ms) 28: [ RUN ] SimdScalarTest.cvtR2I 28: [ OK ] SimdScalarTest.cvtR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvttR2I 28: [ OK ] SimdScalarTest.cvttR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvtI2R 28: [ OK ] SimdScalarTest.cvtI2R (0 ms) 28: [ RUN ] SimdScalarTest.cvtF2D 28: [ OK ] SimdScalarTest.cvtF2D (0 ms) 28: [ RUN ] SimdScalarTest.cvtD2D 28: [ OK ] SimdScalarTest.cvtD2D (0 ms) 28: [ RUN ] SimdScalarTest.loadI 28: [ OK ] SimdScalarTest.loadI (0 ms) 28: [ RUN ] SimdScalarTest.loadUI 28: [ OK ] SimdScalarTest.loadUI (0 ms) 28: [ RUN ] SimdScalarTest.storeI 28: [ OK ] SimdScalarTest.storeI (0 ms) 28: [ RUN ] SimdScalarTest.storeUI 28: [ OK ] SimdScalarTest.storeUI (0 ms) 28: [ RUN ] SimdScalarTest.andNotI 28: [ OK ] SimdScalarTest.andNotI (0 ms) 28: [ RUN ] SimdScalarTest.testBitsI 28: [ OK ] SimdScalarTest.testBitsI (0 ms) 28: [ RUN ] SimdScalarTest.selectByMaskI 28: [ OK ] SimdScalarTest.selectByMaskI (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMaskI 28: [ OK ] SimdScalarTest.selectByNotMaskI (0 ms) 28: [ RUN ] SimdScalarTest.blendI 28: [ OK ] SimdScalarTest.blendI (0 ms) 28: [ RUN ] SimdScalarTest.cvtB2IB 28: [ OK ] SimdScalarTest.cvtB2IB (0 ms) 28: [ RUN ] SimdScalarTest.cvtIB2B 28: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 28: [ RUN ] SimdScalarTest.expandScalarsToTriplets 28: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) 28: [----------] 41 tests from SimdScalarTest (0 ms total) 28: 28: [----------] 8 tests from SimdScalarUtilTest 28: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterStoreU 28: [ OK ] SimdScalarUtilTest.transposeScatterStoreU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterIncrU 28: [ OK ] SimdScalarUtilTest.transposeScatterIncrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterDecrU 28: [ OK ] SimdScalarUtilTest.transposeScatterDecrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.reduceIncr4ReturnSum 28: [ OK ] SimdScalarUtilTest.reduceIncr4ReturnSum (0 ms) 28: [----------] 8 tests from SimdScalarUtilTest (0 ms total) 28: 28: [----------] 37 tests from SimdScalarMathTest 28: [ RUN ] SimdScalarMathTest.copysign 28: [ OK ] SimdScalarMathTest.copysign (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPair 28: [ OK ] SimdScalarMathTest.invsqrtPair (0 ms) 28: [ RUN ] SimdScalarMathTest.inv 28: [ OK ] SimdScalarMathTest.inv (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrt 28: [ OK ] SimdScalarMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdScalarMathTest.log 28: [ OK ] SimdScalarMathTest.log (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2 28: [ OK ] SimdScalarMathTest.exp2 (0 ms) 28: [ RUN ] SimdScalarMathTest.exp 28: [ OK ] SimdScalarMathTest.exp (0 ms) 28: [ RUN ] SimdScalarMathTest.erf 28: [ OK ] SimdScalarMathTest.erf (0 ms) 28: [ RUN ] SimdScalarMathTest.erfc 28: [ OK ] SimdScalarMathTest.erfc (0 ms) 28: [ RUN ] SimdScalarMathTest.sincos 28: [ OK ] SimdScalarMathTest.sincos (0 ms) 28: [ RUN ] SimdScalarMathTest.sin 28: [ OK ] SimdScalarMathTest.sin (0 ms) 28: [ RUN ] SimdScalarMathTest.cos 28: [ OK ] SimdScalarMathTest.cos (0 ms) 28: [ RUN ] SimdScalarMathTest.tan 28: [ OK ] SimdScalarMathTest.tan (0 ms) 28: [ RUN ] SimdScalarMathTest.asin 28: [ OK ] SimdScalarMathTest.asin (0 ms) 28: [ RUN ] SimdScalarMathTest.acos 28: [ OK ] SimdScalarMathTest.acos (0 ms) 28: [ RUN ] SimdScalarMathTest.atan 28: [ OK ] SimdScalarMathTest.atan (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2 28: [ OK ] SimdScalarMathTest.atan2 (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrection 28: [ OK ] SimdScalarMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrection 28: [ OK ] SimdScalarMathTest.pmePotentialCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdScalarMathTest.invsqrtPairSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.invSingleAccuracy 28: [ OK ] SimdScalarMathTest.invSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy 28: [ OK ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.logSingleAccuracy 28: [ OK ] SimdScalarMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2SingleAccuracy 28: [ OK ] SimdScalarMathTest.exp2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.expSingleAccuracy 28: [ OK ] SimdScalarMathTest.expSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfcSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfcSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sincosSingleAccuracy 28: [ OK ] SimdScalarMathTest.sincosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sinSingleAccuracy 28: [ OK ] SimdScalarMathTest.sinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.cosSingleAccuracy 28: [ OK ] SimdScalarMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.tanSingleAccuracy 28: [ OK ] SimdScalarMathTest.tanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.asinSingleAccuracy 28: [ OK ] SimdScalarMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.acosSingleAccuracy 28: [ OK ] SimdScalarMathTest.acosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atanSingleAccuracy 28: [ OK ] SimdScalarMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2SingleAccuracy 28: [ OK ] SimdScalarMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 28: [----------] 37 tests from SimdScalarMathTest (0 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 247 tests from 19 test cases ran. (36 ms total) 28: [ PASSED ] 247 tests. 28/31 Test #28: SimdUnitTests .................... Passed 0.05 sec test 29 Start 29: CompatibilityHelpersTests 29: Test command: /<>/build/mpich-dp/bin/compat-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/CompatibilityHelpersTests.xml" 29: Test timeout computed to be: 30 29: [==========] Running 170 tests from 12 test cases. 29: [----------] Global test environment set-up. 29: [----------] 45 tests from OptionalTest 29: [ RUN ] OptionalTest.UnionCanContainNonPodTypes 29: [ OK ] OptionalTest.UnionCanContainNonPodTypes (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructEmpty 29: [ OK ] OptionalTest.CanDefaultConstructEmpty (0 ms) 29: [ RUN ] OptionalTest.CanConstructFromNullopt 29: [ OK ] OptionalTest.CanConstructFromNullopt (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType 29: [ OK ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteral 29: [ OK ] OptionalTest.CanCopyConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteralConverting 29: [ OK ] OptionalTest.CanCopyConstructFromLiteralConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValue 29: [ OK ] OptionalTest.CanCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValueConverting 29: [ OK ] OptionalTest.CanCopyConstructFromValueConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValue 29: [ OK ] OptionalTest.CanMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceConstructFromLiteral 29: [ OK ] OptionalTest.CanInPlaceConstructFromLiteral (1 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanAssignNulloptToDisengage 29: [ OK ] OptionalTest.CanAssignNulloptToDisengage (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromLiteral 29: [ OK ] OptionalTest.CanCopyAssignFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromValue 29: [ OK ] OptionalTest.CanCopyAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignFromValue 29: [ OK ] OptionalTest.CanMoveAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanResetContent 29: [ OK ] OptionalTest.CanResetContent (0 ms) 29: [ RUN ] OptionalTest.ProvidesRelationalOperators 29: [ OK ] OptionalTest.ProvidesRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.ProvidesMixedTypeRelationalOperators 29: [ OK ] OptionalTest.ProvidesMixedTypeRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.CanProduceHash 29: [ OK ] OptionalTest.CanProduceHash (0 ms) 29: [ RUN ] OptionalTest.ShowAlignmentDependingOnBaseType 29: alignment_of: 1 29: alignment_of: 2 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 16 29: alignment_of: 1 29: [ OK ] OptionalTest.ShowAlignmentDependingOnBaseType (0 ms) 29: [ RUN ] OptionalTest.ShowSizeDependingOnBaseType 29: sizeof( nonstd::optional_lite::detail::storage_t ): 1 29: sizeof( optional ): 2 (1) 29: sizeof( optional ): 4 (2) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 32 (16) 29: sizeof( optional ): 2 (1) 29: [ OK ] OptionalTest.ShowSizeDependingOnBaseType (0 ms) 29: [----------] 45 tests from OptionalTest (1 ms total) 29: 29: [----------] 7 tests from MakeOptionalTest 29: [ RUN ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] MakeOptionalTest.CanCopyConstruct 29: [ OK ] MakeOptionalTest.CanCopyConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanMoveConstruct 29: [ OK ] MakeOptionalTest.CanMoveConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments (0 ms) 29: [----------] 7 tests from MakeOptionalTest (0 ms total) 29: 29: [----------] 4 tests from OptionalMemberSwapTest 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged (0 ms) 29: [----------] 4 tests from OptionalMemberSwapTest (0 ms total) 29: 29: [----------] 4 tests from OptionalImplicitValueTest 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueNonConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst (0 ms) 29: [----------] 4 tests from OptionalImplicitValueTest (0 ms total) 29: 29: [----------] 20 tests from OptionalIntValueTest 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool 29: [ OK ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged (0 ms) 29: [----------] 20 tests from OptionalIntValueTest (0 ms total) 29: 29: [----------] 1 test from NotNullConstruction 29: [ RUN ] NotNullConstruction.Works 29: [ OK ] NotNullConstruction.Works (0 ms) 29: [----------] 1 test from NotNullConstruction (0 ms total) 29: 29: [----------] 1 test from NotNullCasting 29: [ RUN ] NotNullCasting.Works 29: [ OK ] NotNullCasting.Works (0 ms) 29: [----------] 1 test from NotNullCasting (0 ms total) 29: 29: [----------] 1 test from NotNullAssignment 29: [ RUN ] NotNullAssignment.Works 29: [ OK ] NotNullAssignment.Works (0 ms) 29: [----------] 1 test from NotNullAssignment (0 ms total) 29: 29: [----------] 1 test from MakeNotNull 29: [ RUN ] MakeNotNull.Works 29: [ OK ] MakeNotNull.Works (0 ms) 29: [----------] 1 test from MakeNotNull (0 ms total) 29: 29: [----------] 1 test from NotNull 29: [ RUN ] NotNull.WorksInContainers 29: [ OK ] NotNull.WorksInContainers (0 ms) 29: [----------] 1 test from NotNull (0 ms total) 29: 29: [----------] 80 tests from StringViewTest 29: [ RUN ] StringViewTest.CanDefaultConstructEmptyView 29: [ OK ] StringViewTest.CanDefaultConstructEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromPointerAndSize 29: [ OK ] StringViewTest.CanConstructFromPointerAndSize (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromCString 29: [ OK ] StringViewTest.CanConstructFromCString (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.AllowForwardIteration 29: [ OK ] StringViewTest.AllowForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstForwardIteration 29: [ OK ] StringViewTest.AllowConstForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowReverseIteration 29: [ OK ] StringViewTest.AllowReverseIteration (1 ms) 29: [ RUN ] StringViewTest.AllowConstReverseIteration 29: [ OK ] StringViewTest.AllowConstReverseIteration (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaSize 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaSize (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaLength 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaLength (0 ms) 29: [ RUN ] StringViewTest.CanObtainMaxSizeViaMaxSize 29: [ OK ] StringViewTest.CanObtainMaxSizeViaMaxSize (0 ms) 29: [ RUN ] StringViewTest.CanCheckForEmptyStringWithEmpty 29: [ OK ] StringViewTest.CanCheckForEmptyStringWithEmpty (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaArrayIndex 29: [ OK ] StringViewTest.CanAccessElementViaArrayIndex (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaAt 29: [ OK ] StringViewTest.CanAccessElementViaAt (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsAccess 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsAccess (0 ms) 29: [ RUN ] StringViewTest.CanAccessAllElementsViaData 29: [ OK ] StringViewTest.CanAccessAllElementsViaData (0 ms) 29: [ RUN ] StringViewTest.DataFromEmptyStringIsNullptr 29: [ OK ] StringViewTest.DataFromEmptyStringIsNullptr (0 ms) 29: [ RUN ] StringViewTest.CanRemovePrefix 29: [ OK ] StringViewTest.CanRemovePrefix (0 ms) 29: [ RUN ] StringViewTest.CanRemoveSuffix 29: [ OK ] StringViewTest.CanRemoveSuffix (0 ms) 29: [ RUN ] StringViewTest.CanSwapWithOtherView 29: [ OK ] StringViewTest.CanSwapWithOtherView (0 ms) 29: [ RUN ] StringViewTest.CanCopySubstringWithCopy 29: [ OK ] StringViewTest.CanCopySubstringWithCopy (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsCopy 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsCopy (0 ms) 29: [ RUN ] StringViewTest.CanObtainSubstringWithSubstr 29: [ OK ] StringViewTest.CanObtainSubstringWithSubstr (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsSubstr 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsSubstr (0 ms) 29: [ RUN ] StringViewTest.CanLexicallyCompareViewWithCompare 29: [ OK ] StringViewTest.CanLexicallyCompareViewWithCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareEmptyViewsWIthCompare 29: [ OK ] StringViewTest.CanCompareEmptyViewsWIthCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixViewViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixViewViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCStringViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCStringViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixViewViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixViewViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCStringViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCStringViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharacter 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNotFoundCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNotFoundCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSV 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SV 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCompareToViews 29: [ OK ] StringViewTest.CanCompareToViews (0 ms) 29: [ RUN ] StringViewTest.CanCompareViewToImplicitlyConvertedView 29: [ OK ] StringViewTest.CanCompareViewToImplicitlyConvertedView (0 ms) 29: [ RUN ] StringViewTest.EmptyViewsCompareAsEqual 29: [ OK ] StringViewTest.EmptyViewsCompareAsEqual (0 ms) 29: [ RUN ] StringViewTest.CanPrintViewToPutputStream 29: [ OK ] StringViewTest.CanPrintViewToPutputStream (0 ms) 29: [ RUN ] StringViewTest.HashOfViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfWStringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfWStringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString (0 ms) 29: [----------] 80 tests from StringViewTest (1 ms total) 29: 29: [----------] 5 tests from StringViewExtensionTest 29: [ RUN ] StringViewExtensionTest.CanConstructViewFromString 29: [ OK ] StringViewExtensionTest.CanConstructViewFromString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToString 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView (0 ms) 29: [----------] 5 tests from StringViewExtensionTest (0 ms total) 29: 29: [----------] Global test environment tear-down 29: [==========] 170 tests from 12 test cases ran. (2 ms total) 29: [ PASSED ] 170 tests. 29/31 Test #29: CompatibilityHelpersTests ........ Passed 0.01 sec test 30 Start 30: FileIOTests 30: Test command: /<>/build/mpich-dp/bin/fileio-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/FileIOTests.xml" 30: Test timeout computed to be: 30 30: [==========] Running 33 tests from 8 test cases. 30: [----------] Global test environment set-up. 30: [----------] 2 tests from FileMD5Test 30: [ RUN ] FileMD5Test.CanComputeMD5 30: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 30: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 30: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) 30: [----------] 2 tests from FileMD5Test (1 ms total) 30: 30: [----------] 3 tests from MrcSerializer 30: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 30: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 30: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize 30: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 30: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 30: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (1 ms) 30: [----------] 3 tests from MrcSerializer (1 ms total) 30: 30: [----------] 4 tests from MrcDensityMap 30: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 30: [ OK ] MrcDensityMap.RoundTripIsIdempotent (0 ms) 30: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent 30: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (0 ms) 30: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 30: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 30: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 30: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 30: [----------] 4 tests from MrcDensityMap (1 ms total) 30: 30: [----------] 8 tests from MrcDensityMapHeaderTest 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader 30: [ OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsCorrect 30: [ OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid 30: [ OK ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectExtents 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.IsSane 30: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) 30: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 30: 30: [----------] 9 tests from ReadTest 30: [ RUN ] ReadTest.get_eint_ReadsInteger 30: [ OK ] ReadTest.get_eint_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_eint_WarnsAboutFloat 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side '0.8' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint_WarnsAboutFloat (1 ms) 30: [ RUN ] ReadTest.get_eint_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint_WarnsAboutString (0 ms) 30: [ RUN ] ReadTest.get_eint64_ReadsInteger 30: [ OK ] ReadTest.get_eint64_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_eint64_WarnsAboutFloat 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side '0.8' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint64_WarnsAboutFloat (0 ms) 30: [ RUN ] ReadTest.get_eint64_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint64_WarnsAboutString (0 ms) 30: [ RUN ] ReadTest.get_ereal_ReadsInteger 30: [ OK ] ReadTest.get_ereal_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_ereal_ReadsFloat 30: [ OK ] ReadTest.get_ereal_ReadsFloat (0 ms) 30: [ RUN ] ReadTest.get_ereal_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not a 30: real value 30: 30: 30: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 30: [----------] 9 tests from ReadTest (1 ms total) 30: 30: [----------] 1 test from FileIOXdrSerializerTest 30: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect 30: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) 30: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) 30: 30: [----------] 2 tests from TngTest 30: [ RUN ] TngTest.CanOpenTngFile 30: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 30: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 30: [ OK ] TngTest.CanOpenTngFile (0 ms) 30: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal 30: [ OK ] TngTest.CloseBeforeOpenIsNotFatal (0 ms) 30: [----------] 2 tests from TngTest (0 ms total) 30: 30: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (1 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) 30: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 33 tests from 8 test cases ran. (5 ms total) 30: [ PASSED ] 33 tests. 30/31 Test #30: FileIOTests ...................... Passed 0.02 sec test 31 Start 31: SelectionUnitTests 31: Test command: /<>/build/mpich-dp/bin/selection-test "--gtest_output=xml:/<>/build/mpich-dp/Testing/Temporary/SelectionUnitTests.xml" 31: Test timeout computed to be: 30 31: [==========] Running 192 tests from 11 test cases. 31: [----------] Global test environment set-up. 31: [----------] 1 test from IndexGroupTest 31: [ RUN ] IndexGroupTest.RemovesDuplicates 31: [ OK ] IndexGroupTest.RemovesDuplicates (0 ms) 31: [----------] 1 test from IndexGroupTest (0 ms total) 31: 31: [----------] 15 tests from IndexBlockTest 31: [ RUN ] IndexBlockTest.CreatesUnknownBlock 31: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 31: [ RUN ] IndexBlockTest.CreatesAtomBlock 31: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 31: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 31: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 31: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 31: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 31: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (1 ms) 31: [ RUN ] IndexBlockTest.CreatesSingleBlock 31: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 31: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive 31: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 31: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) 31: [----------] 15 tests from IndexBlockTest (1 ms total) 31: 31: [----------] 11 tests from IndexMapTest 31: [ RUN ] IndexMapTest.InitializesAtomBlock 31: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 31: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 31: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 31: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 31: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 31: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 31: [ RUN ] IndexMapTest.InitializesMoleculeBlock 31: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 31: [ RUN ] IndexMapTest.MapsSingleBlock 31: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 31: [ RUN ] IndexMapTest.MapsResidueBlocks 31: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 31: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 31: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (1 ms) 31: [ RUN ] IndexMapTest.HandlesMultipleRequests 31: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) 31: [----------] 11 tests from IndexMapTest (1 ms total) 31: 31: [----------] 3 tests from IndexGroupsAndNamesTest 31: [ RUN ] IndexGroupsAndNamesTest.containsNames 31: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 31: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing 31: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (0 ms) 31: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 31: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (0 ms) 31: [----------] 3 tests from IndexGroupsAndNamesTest (0 ms total) 31: 31: [----------] 15 tests from NeighborhoodSearchTest 31: [ RUN ] NeighborhoodSearchTest.SimpleSearch 31: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 31: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (11 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchBox 31: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 31: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 31: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 31: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 31: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 31: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch 31: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 31: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC 31: [ OK ] NeighborhoodSearchTest.HandlesNoPBC (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesNullPBC 31: [ OK ] NeighborhoodSearchTest.HandlesNullPBC (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 31: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions 31: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (3 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 31: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) 31: [----------] 15 tests from NeighborhoodSearchTest (64 ms total) 31: 31: [----------] 12 tests from PositionCalculationTest 31: [ RUN ] PositionCalculationTest.ComputesAtomPositions 31: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 31: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 31: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 31: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 31: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 31: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 31: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionMask 31: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 31: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (1 ms) 31: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 31: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 31: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 31: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) 31: [----------] 12 tests from PositionCalculationTest (2 ms total) 31: 31: [----------] 29 tests from SelectionCollectionTest 31: [ RUN ] SelectionCollectionTest.HandlesNoSelections 31: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 31: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 31: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 31: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 31: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 31: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 31: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 31: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 31: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 31: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (1 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 31: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 31: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 31: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) 31: [----------] 29 tests from SelectionCollectionTest (6 ms total) 31: 31: [----------] 14 tests from SelectionCollectionInteractiveTest 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 31: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 31: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 31: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 31: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 31: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 31: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) 31: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 31: 31: [----------] 66 tests from SelectionCollectionDataTest 31: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 31: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 31: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResnr 31: [ OK ] SelectionCollectionDataTest.HandlesResnr (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 31: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 31: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 31: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 31: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 31: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesChain 31: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMass 31: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesCharge 31: [ OK ] SelectionCollectionDataTest.HandlesCharge (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 31: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 31: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 31: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBeta 31: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResname 31: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 31: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 31: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (3 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 31: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 31: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 31: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 31: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 31: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 31: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 31: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 31: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 31: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 31: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 31: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 31: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 31: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 31: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 31: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 31: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 31: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 31: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 31: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 31: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 31: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 31: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 31: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 31: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 31: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 31: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 31: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 31: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 31: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 31: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 31: [----------] 66 tests from SelectionCollectionDataTest (30 ms total) 31: 31: [----------] 17 tests from SelectionOptionTest 31: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 31: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 31: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 31: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 31: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (1 ms) 31: [ RUN ] SelectionOptionTest.ChecksEmptySelections 31: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections 31: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooManySelections 31: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 31: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 31: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesAdjuster 31: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster (1 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 31: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 31: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 31: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) 31: [----------] 17 tests from SelectionOptionTest (2 ms total) 31: 31: [----------] 9 tests from SelectionFileOptionTest 31: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile 31: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 31: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (1 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile 31: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 31: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 31: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 31: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 31: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 31: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 31: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (1 ms) 31: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 31: 31: [----------] Global test environment tear-down 31: [==========] 192 tests from 11 test cases ran. (111 ms total) 31: [ PASSED ] 192 tests. 31/31 Test #31: SelectionUnitTests ............... Passed 0.12 sec 100% tests passed, 0 tests failed out of 31 Label Time Summary: GTest = 1.34 sec*proc (31 tests) MpiTest = 0.23 sec*proc (3 tests) UnitTest = 1.34 sec*proc (31 tests) Total Test time (real) = 1.36 sec touch build-mpich dh_testdir /usr/bin/make -j4 -C build/openmpi make[1]: Entering directory '/<>/build/openmpi' /usr/bin/cmake -S/<> -B/<>/build/openmpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/openmpi/CMakeFiles /<>/build/openmpi/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/openmpi /<>/build/openmpi/src/gromacs/selection /<>/build/openmpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= Scanning dependencies of target thread_mpi Scanning dependencies of target lmfit_objlib make[3]: Leaving directory '/<>/build/openmpi' make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build Scanning dependencies of target scanner make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /<>/src/external/thread_mpi/src/errhandler.cpp make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -std=c++14 -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /<>/src/external/lmfit/lmmin.cpp make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/selection && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/parser.cpp.o -c /<>/src/gromacs/selection/parser.cpp Scanning dependencies of target tng_io_obj make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /<>/src/external/tng_io/src/compression/bwlzh.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_malloc.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /<>/src/external/thread_mpi/src/atomic.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /<>/src/external/thread_mpi/src/lock.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /<>/src/external/thread_mpi/src/pthreads.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/system_error.cpp.o -c /<>/src/external/thread_mpi/src/system_error.cpp make[3]: Leaving directory '/<>/build/openmpi' [ 1%] Built target thread_mpi /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/openmpi /<>/build/openmpi/src/gromacs/linearalgebra /<>/build/openmpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= Scanning dependencies of target linearalgebra make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /<>/src/gromacs/linearalgebra/eigensolver.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /<>/src/external/tng_io/src/compression/bwt.c cd /<>/build/openmpi/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /<>/src/gromacs/linearalgebra/gmx_arpack.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /<>/src/external/tng_io/src/compression/coder.c make[3]: Leaving directory '/<>/build/openmpi' [ 1%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/openmpi /<>/build/openmpi/src/gromacs/modularsimulator /<>/build/openmpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= Scanning dependencies of target modularsimulator make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /<>/src/gromacs/modularsimulator/checkpointhelper.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /<>/src/external/tng_io/src/compression/dict.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /<>/src/external/tng_io/src/compression/fixpoint.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /<>/src/external/tng_io/src/compression/huffman.c cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /<>/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /<>/src/gromacs/modularsimulator/computeglobalselement.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /<>/src/external/tng_io/src/compression/huffmem.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /<>/src/external/tng_io/src/compression/lz77.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /<>/src/external/tng_io/src/compression/merge_sort.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /<>/src/external/tng_io/src/compression/mtf.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /<>/src/external/tng_io/src/compression/rle.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /<>/src/external/tng_io/src/compression/tng_compress.c cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /<>/src/gromacs/modularsimulator/constraintelement.cpp cd /<>/build/openmpi/src/gromacs/selection && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/scanner.cpp.o -c /<>/src/gromacs/selection/scanner.cpp cd /<>/build/openmpi/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /<>/src/gromacs/linearalgebra/matrix.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /<>/src/gromacs/modularsimulator/domdechelper.cpp make[3]: Leaving directory '/<>/build/openmpi' [ 1%] Built target scanner /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/openmpi /<>/build/openmpi/src/programs /<>/build/openmpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun_objlib make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/programs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /<>/src/programs/mdrun/mdrun.cpp cd /<>/build/openmpi/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /<>/src/gromacs/linearalgebra/nrjac.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /<>/src/external/tng_io/src/compression/vals16.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /<>/src/external/tng_io/src/compression/warnmalloc.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /<>/src/external/tng_io/src/compression/widemuldiv.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /<>/src/external/tng_io/src/compression/xtc2.c cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/energyelement.cpp.o -c /<>/src/gromacs/modularsimulator/energyelement.cpp cd /<>/build/openmpi/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /<>/src/gromacs/linearalgebra/sparsematrix.cpp make[3]: Leaving directory '/<>/build/openmpi' [ 1%] Built target linearalgebra cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /<>/src/gromacs/modularsimulator/forceelement.cpp cd /<>/build/openmpi/src/programs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /<>/src/programs/mdrun/nonbonded_bench.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /<>/src/external/tng_io/src/compression/xtc3.c cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/freeenergyperturbationelement.cpp.o -c /<>/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /<>/src/gromacs/modularsimulator/modularsimulator.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /<>/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp make[3]: Leaving directory '/<>/build/openmpi' [ 1%] Built target mdrun_objlib cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /<>/src/external/tng_io/src/lib/tng_io.c cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /<>/src/external/tng_io/src/lib/md5.c cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /<>/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /<>/src/gromacs/modularsimulator/propagator.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/shellfcelement.cpp.o -c /<>/src/gromacs/modularsimulator/shellfcelement.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /<>/src/gromacs/modularsimulator/signallers.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /<>/src/gromacs/modularsimulator/statepropagatordata.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /<>/src/gromacs/modularsimulator/topologyholder.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /<>/src/gromacs/modularsimulator/trajectoryelement.cpp cd /<>/build/openmpi/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/vrescalethermostat.cpp.o -c /<>/src/gromacs/modularsimulator/vrescalethermostat.cpp make[3]: Leaving directory '/<>/build/openmpi' [ 4%] Built target tng_io_obj make[3]: Leaving directory '/<>/build/openmpi' [ 7%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/<>/build/openmpi/VersionInfo.cmake -D VERSION_CMAKEIN=/<>/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /<>/cmake/gmxConfigureVersionInfo.cmake cd /<>/build/openmpi/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= Scanning dependencies of target libgromacs make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /<>/src/gromacs/utility/alignedallocator.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /<>/src/gromacs/utility/any.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /<>/src/gromacs/utility/basenetwork.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /<>/src/gromacs/utility/baseversion.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /<>/src/gromacs/utility/binaryinformation.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /<>/src/gromacs/utility/compare.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /<>/src/gromacs/utility/coolstuff.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /<>/src/gromacs/utility/cstringutil.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /<>/src/gromacs/utility/datafilefinder.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /<>/src/gromacs/utility/directoryenumerator.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /<>/src/gromacs/utility/errorcodes.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /<>/src/gromacs/utility/errorformat.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /<>/src/gromacs/utility/exceptions.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit 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-DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /<>/src/gromacs/utility/filestream.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /<>/src/gromacs/utility/gmxomp.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 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/<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /<>/src/gromacs/utility/inmemoryserializer.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c 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/<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /<>/src/gromacs/utility/keyvaluetreemdpwriter.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/keyvaluetreeserializer.cpp.o -c /<>/src/gromacs/utility/keyvaluetreeserializer.cpp 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/<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /<>/src/gromacs/utility/programcontext.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -c 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /<>/src/gromacs/utility/textwriter.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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-DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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/usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security 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/<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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/<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_prune.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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/usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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/<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm_geometry.cpp cd 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-DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -c /<>/src/gromacs/nbnxm/pairlistparams.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-o CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -c /<>/src/gromacs/mdlib/force.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -c /<>/src/gromacs/mdlib/forcerec.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -c /<>/src/gromacs/mdlib/gmx_omp_nthreads.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -c /<>/src/gromacs/mdlib/groupcoord.cpp /<>/src/gromacs/mdlib/forcerec.cpp: In function ‘void __static_initialization_and_destruction_0(int, int)’: /<>/src/gromacs/mdlib/forcerec.cpp:103:16: warning: ignoring return value of ‘char* getenv(const char*)’, declared with attribute warn_unused_result [-Wunused-result] 103 | (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA); | ~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -c /<>/src/gromacs/mdlib/lincs.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -c /<>/src/gromacs/mdlib/md_support.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /<>/src/gromacs/mdlib/mdatoms.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -c /<>/src/gromacs/mdlib/mdebin_bar.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -c /<>/src/gromacs/mdlib/mdoutf.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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/<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -c /<>/src/gromacs/mdlib/perf_est.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_gamess.cpp.o -c /<>/src/gromacs/mdlib/qm_gamess.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_gaussian.cpp.o -c /<>/src/gromacs/mdlib/qm_gaussian.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_mopac.cpp.o -c /<>/src/gromacs/mdlib/qm_mopac.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_orca.cpp.o -c /<>/src/gromacs/mdlib/qm_orca.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qmmm.cpp.o -c /<>/src/gromacs/mdlib/qmmm.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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/<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -c /<>/src/gromacs/mdlib/rf_util.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -c /<>/src/gromacs/mdlib/settle.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/shake.cpp.o -c /<>/src/gromacs/mdlib/shake.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 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-isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/listed_forces/restcbt.cpp.o -c /<>/src/gromacs/listed_forces/restcbt.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/calculate_spline_moduli.cpp.o -c /<>/src/gromacs/ewald/calculate_spline_moduli.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/ewald.cpp.o -c /<>/src/gromacs/ewald/ewald.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/ewald_utils.cpp.o -c /<>/src/gromacs/ewald/ewald_utils.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/long_range_correction.cpp.o -c /<>/src/gromacs/ewald/long_range_correction.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -c /<>/src/gromacs/ewald/pme.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 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-DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -c /<>/src/gromacs/ewald/pme_load_balancing.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -c /<>/src/gromacs/ewald/pme_only.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -c /<>/src/gromacs/ewald/pme_pp.cpp /<>/src/gromacs/ewald/pme_only.cpp: In function ‘void __static_initialization_and_destruction_0(int, int)’: /<>/src/gromacs/ewald/pme_only.cpp:104:16: warning: ignoring return value of ‘char* getenv(const char*)’, declared with attribute warn_unused_result [-Wunused-result] 104 | (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA); | ~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -c /<>/src/gromacs/ewald/pme_redistribute.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -c /<>/src/gromacs/ewald/pme_solve.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -c /<>/src/gromacs/ewald/pme_spline_work.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -c /<>/src/gromacs/ewald/pme_spread.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include 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/<>/src/gromacs/ewald/pme_pp_comm_gpu_impl.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -c /<>/src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -c /<>/src/gromacs/ewald/pme_force_sender_gpu_impl.cpp cd /<>/build/openmpi/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -c 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/<>/build/openmpi-dp/CMakeFiles /<>/build/openmpi-dp/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/selection /<>/build/openmpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= Scanning dependencies of target lmfit_objlib make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build Scanning dependencies of target scanner make[3]: Leaving directory '/<>/build/openmpi-dp' Scanning dependencies of target thread_mpi make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /<>/src/external/thread_mpi/src/errhandler.cpp make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/selection && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/parser.cpp.o -c /<>/src/gromacs/selection/parser.cpp make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -std=c++14 -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /<>/src/external/lmfit/lmmin.cpp Scanning dependencies of target tng_io_obj make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /<>/src/external/tng_io/src/compression/bwlzh.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_malloc.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /<>/src/external/thread_mpi/src/atomic.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /<>/src/external/thread_mpi/src/lock.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /<>/src/external/thread_mpi/src/pthreads.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/system_error.cpp.o -c /<>/src/external/thread_mpi/src/system_error.cpp make[3]: Leaving directory '/<>/build/openmpi-dp' [ 1%] Built target thread_mpi /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/linearalgebra /<>/build/openmpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= Scanning dependencies of target linearalgebra make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /<>/src/gromacs/linearalgebra/eigensolver.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /<>/src/external/tng_io/src/compression/bwt.c cd /<>/build/openmpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /<>/src/gromacs/linearalgebra/gmx_arpack.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /<>/src/external/tng_io/src/compression/coder.c make[3]: Leaving directory '/<>/build/openmpi-dp' [ 1%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/modularsimulator /<>/build/openmpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= Scanning dependencies of target modularsimulator make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /<>/src/gromacs/modularsimulator/checkpointhelper.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /<>/src/external/tng_io/src/compression/dict.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /<>/src/external/tng_io/src/compression/fixpoint.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /<>/src/external/tng_io/src/compression/huffman.c cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /<>/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /<>/src/gromacs/modularsimulator/computeglobalselement.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /<>/src/external/tng_io/src/compression/huffmem.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /<>/src/external/tng_io/src/compression/lz77.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /<>/src/external/tng_io/src/compression/merge_sort.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /<>/src/external/tng_io/src/compression/mtf.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /<>/src/external/tng_io/src/compression/rle.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /<>/src/external/tng_io/src/compression/tng_compress.c cd /<>/build/openmpi-dp/src/gromacs/selection && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/scanner.cpp.o -c /<>/src/gromacs/selection/scanner.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /<>/src/gromacs/modularsimulator/constraintelement.cpp cd /<>/build/openmpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /<>/src/gromacs/linearalgebra/matrix.cpp cd /<>/build/openmpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /<>/src/gromacs/linearalgebra/nrjac.cpp make[3]: Leaving directory '/<>/build/openmpi-dp' [ 1%] Built target scanner /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/programs /<>/build/openmpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun_objlib make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/programs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /<>/src/programs/mdrun/mdrun.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /<>/src/gromacs/modularsimulator/domdechelper.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /<>/src/external/tng_io/src/compression/vals16.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /<>/src/external/tng_io/src/compression/warnmalloc.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /<>/src/external/tng_io/src/compression/widemuldiv.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /<>/src/external/tng_io/src/compression/xtc2.c cd /<>/build/openmpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /<>/src/gromacs/linearalgebra/sparsematrix.cpp make[3]: Leaving directory '/<>/build/openmpi-dp' [ 1%] Built target linearalgebra cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /<>/src/external/tng_io/src/compression/xtc3.c cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/energyelement.cpp.o -c /<>/src/gromacs/modularsimulator/energyelement.cpp cd /<>/build/openmpi-dp/src/programs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /<>/src/programs/mdrun/nonbonded_bench.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /<>/src/external/tng_io/src/lib/tng_io.c cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicc.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/openmpi-dp/tng/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /<>/src/external/tng_io/src/lib/md5.c cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /<>/src/gromacs/modularsimulator/forceelement.cpp make[3]: Leaving directory '/<>/build/openmpi-dp' [ 1%] Built target mdrun_objlib cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/freeenergyperturbationelement.cpp.o -c /<>/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /<>/src/gromacs/modularsimulator/modularsimulator.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /<>/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /<>/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /<>/src/gromacs/modularsimulator/propagator.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/shellfcelement.cpp.o -c /<>/src/gromacs/modularsimulator/shellfcelement.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /<>/src/gromacs/modularsimulator/signallers.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /<>/src/gromacs/modularsimulator/statepropagatordata.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /<>/src/gromacs/modularsimulator/topologyholder.cpp cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /<>/src/gromacs/modularsimulator/trajectoryelement.cpp make[3]: Leaving directory '/<>/build/openmpi-dp' [ 4%] Built target tng_io_obj cd /<>/build/openmpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fopenmp -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/vrescalethermostat.cpp.o -c /<>/src/gromacs/modularsimulator/vrescalethermostat.cpp make[3]: Leaving directory '/<>/build/openmpi-dp' [ 7%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/<>/build/openmpi-dp/VersionInfo.cmake -D VERSION_CMAKEIN=/<>/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /<>/cmake/gmxConfigureVersionInfo.cmake cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= Scanning dependencies of target libgromacs make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/alignedallocator.cpp.o -c /<>/src/gromacs/utility/alignedallocator.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /<>/src/gromacs/utility/any.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c /<>/src/gromacs/utility/basenetwork.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/baseversion.cpp.o -c /<>/src/gromacs/utility/baseversion.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /<>/src/gromacs/utility/binaryinformation.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /<>/src/gromacs/utility/compare.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/coolstuff.cpp.o -c /<>/src/gromacs/utility/coolstuff.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /<>/src/gromacs/utility/cstringutil.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /<>/src/gromacs/utility/datafilefinder.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /<>/src/gromacs/utility/directoryenumerator.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorcodes.cpp.o -c /<>/src/gromacs/utility/errorcodes.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/errorformat.cpp.o -c /<>/src/gromacs/utility/errorformat.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /<>/src/gromacs/utility/exceptions.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c /<>/src/gromacs/utility/fatalerror.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/fileredirector.cpp.o -c /<>/src/gromacs/utility/fileredirector.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/filestream.cpp.o -c /<>/src/gromacs/utility/filestream.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/futil.cpp.o -c /<>/src/gromacs/utility/futil.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/gmxassert.cpp.o -c /<>/src/gromacs/utility/gmxassert.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /<>/src/gromacs/utility/gmxomp.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /<>/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /<>/src/gromacs/utility/init.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /<>/src/gromacs/utility/inmemoryserializer.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /<>/src/gromacs/utility/int64_to_int.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /<>/src/gromacs/utility/keyvaluetree.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem 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/<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/logger.cpp.o -c /<>/src/gromacs/utility/logger.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/loggerbuilder.cpp.o -c 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/<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/mpiinplacebuffers.cpp.o -c /<>/src/gromacs/utility/mpiinplacebuffers.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/niceheader.cpp.o -c 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/<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/physicalnodecommunicator.cpp.o -c /<>/src/gromacs/utility/physicalnodecommunicator.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/pleasecite.cpp.o -c /<>/src/gromacs/utility/pleasecite.cpp cd 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-I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /<>/src/gromacs/utility/sysinfo.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast 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/<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref.cpp.o -c /<>/src/gromacs/nbnxm/kernels_reference/kernel_ref.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_reference/kernel_ref_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_reference/kernel_ref_prune.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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/usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp 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-DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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-DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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-DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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/usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_prune.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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/usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_prune.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_prune.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_geometry.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm_geometry.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/nbnxm_setup.cpp.o -c /<>/src/gromacs/nbnxm/nbnxm_setup.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/pairlist.cpp.o -c /<>/src/gromacs/nbnxm/pairlist.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/pairlist_tuning.cpp.o -c /<>/src/gromacs/nbnxm/pairlist_tuning.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/pairlistparams.cpp.o -c /<>/src/gromacs/nbnxm/pairlistparams.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/prunekerneldispatch.cpp.o -c /<>/src/gromacs/nbnxm/prunekerneldispatch.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 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/<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/cmdlinehelpwriter.cpp.o -c /<>/src/gromacs/commandline/cmdlinehelpwriter.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/commandline/cmdlinemodulemanager.cpp.o -c /<>/src/gromacs/commandline/cmdlinemodulemanager.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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-I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/imd/imdsocket.cpp.o -c /<>/src/gromacs/imd/imdsocket.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gmxlib/nrnb.cpp.o -c /<>/src/gromacs/gmxlib/nrnb.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp 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-isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/broadcaststructs.cpp.o -c /<>/src/gromacs/mdlib/broadcaststructs.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o 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/<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/calcvir.cpp.o -c /<>/src/gromacs/mdlib/calcvir.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/checkpointhandler.cpp.o -c /<>/src/gromacs/mdlib/checkpointhandler.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/compute_io.cpp.o -c /<>/src/gromacs/mdlib/compute_io.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/constr.cpp.o -c /<>/src/gromacs/mdlib/constr.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/constraintrange.cpp.o -c /<>/src/gromacs/mdlib/constraintrange.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/coupling.cpp.o -c /<>/src/gromacs/mdlib/coupling.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/dispersioncorrection.cpp.o -c /<>/src/gromacs/mdlib/dispersioncorrection.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/ebin.cpp.o -c /<>/src/gromacs/mdlib/ebin.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/enerdata_utils.cpp.o -c /<>/src/gromacs/mdlib/enerdata_utils.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/force.cpp.o -c /<>/src/gromacs/mdlib/force.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/forcerec.cpp.o -c /<>/src/gromacs/mdlib/forcerec.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/gmx_omp_nthreads.cpp.o -c /<>/src/gromacs/mdlib/gmx_omp_nthreads.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/groupcoord.cpp.o -c /<>/src/gromacs/mdlib/groupcoord.cpp /<>/src/gromacs/mdlib/forcerec.cpp: In function ‘void __static_initialization_and_destruction_0(int, int)’: /<>/src/gromacs/mdlib/forcerec.cpp:103:16: warning: ignoring return value of ‘char* getenv(const char*)’, declared with attribute warn_unused_result [-Wunused-result] 103 | (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA); | ~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/lincs.cpp.o -c /<>/src/gromacs/mdlib/lincs.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/md_support.cpp.o -c /<>/src/gromacs/mdlib/md_support.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdatoms.cpp.o -c /<>/src/gromacs/mdlib/mdatoms.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdebin_bar.cpp.o -c /<>/src/gromacs/mdlib/mdebin_bar.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/mdoutf.cpp.o -c /<>/src/gromacs/mdlib/mdoutf.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/membed.cpp.o -c /<>/src/gromacs/mdlib/membed.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/nsgrid.cpp.o -c /<>/src/gromacs/mdlib/nsgrid.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/perf_est.cpp.o -c /<>/src/gromacs/mdlib/perf_est.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_gamess.cpp.o -c /<>/src/gromacs/mdlib/qm_gamess.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast 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/<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qm_orca.cpp.o -c /<>/src/gromacs/mdlib/qm_orca.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/qmmm.cpp.o -c /<>/src/gromacs/mdlib/qmmm.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/rbin.cpp.o -c /<>/src/gromacs/mdlib/rbin.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/resethandler.cpp.o -c /<>/src/gromacs/mdlib/resethandler.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/rf_util.cpp.o -c /<>/src/gromacs/mdlib/rf_util.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/settle.cpp.o -c /<>/src/gromacs/mdlib/settle.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/sim_util.cpp.o -c /<>/src/gromacs/mdlib/sim_util.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/simulationsignal.cpp.o -c /<>/src/gromacs/mdlib/simulationsignal.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/splitter.cpp.o -c /<>/src/gromacs/mdlib/splitter.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/stat.cpp.o -c /<>/src/gromacs/mdlib/stat.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/stophandler.cpp.o -c /<>/src/gromacs/mdlib/stophandler.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/mdlib/tgroup.cpp.o -c /<>/src/gromacs/mdlib/tgroup.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem 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/<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme.cpp.o -c /<>/src/gromacs/ewald/pme.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_gather.cpp.o -c /<>/src/gromacs/ewald/pme_gather.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_grid.cpp.o -c /<>/src/gromacs/ewald/pme_grid.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_load_balancing.cpp.o -c /<>/src/gromacs/ewald/pme_load_balancing.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_only.cpp.o -c /<>/src/gromacs/ewald/pme_only.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_pp.cpp.o -c /<>/src/gromacs/ewald/pme_pp.cpp /<>/src/gromacs/ewald/pme_only.cpp: In function ‘void __static_initialization_and_destruction_0(int, int)’: /<>/src/gromacs/ewald/pme_only.cpp:104:16: warning: ignoring return value of ‘char* getenv(const char*)’, declared with attribute warn_unused_result [-Wunused-result] 104 | (getenv("GMX_GPU_PME_PP_COMMS") != nullptr) && GMX_THREAD_MPI && (GMX_GPU == GMX_GPU_CUDA); | ~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_redistribute.cpp.o -c /<>/src/gromacs/ewald/pme_redistribute.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_solve.cpp.o -c /<>/src/gromacs/ewald/pme_solve.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_spline_work.cpp.o -c /<>/src/gromacs/ewald/pme_spline_work.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_spread.cpp.o -c /<>/src/gromacs/ewald/pme_spread.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program.cpp.o -c /<>/src/gromacs/ewald/pme_gpu_program.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_pp_comm_gpu_impl.cpp.o -c /<>/src/gromacs/ewald/pme_pp_comm_gpu_impl.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_coordinate_receiver_gpu_impl.cpp.o -c /<>/src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_force_sender_gpu_impl.cpp.o -c /<>/src/gromacs/ewald/pme_force_sender_gpu_impl.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/ewald/pme_gpu_program_impl.cpp.o -c /<>/src/gromacs/ewald/pme_gpu_program_impl.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fft/calcgrid.cpp.o -c /<>/src/gromacs/fft/calcgrid.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fft/fft.cpp.o -c /<>/src/gromacs/fft/fft.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fft/fft5d.cpp.o -c /<>/src/gromacs/fft/fft5d.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fft/parallel_3dfft.cpp.o -c /<>/src/gromacs/fft/parallel_3dfft.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/fft/fft_fftw3.cpp.o -c /<>/src/gromacs/fft/fft_fftw3.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gpu_utils/clfftinitializer.cpp.o -c /<>/src/gromacs/gpu_utils/clfftinitializer.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/gpu_utils/hostallocator.cpp.o -c /<>/src/gromacs/gpu_utils/hostallocator.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast 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/<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/selection/selectionoption.cpp.o -c /<>/src/gromacs/selection/selectionoption.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/selection/selectionoptionbehavior.cpp.o -c /<>/src/gromacs/selection/selectionoptionbehavior.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/selection/selectionoptionmanager.cpp.o -c /<>/src/gromacs/selection/selectionoptionmanager.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/selection/selelem.cpp.o -c /<>/src/gromacs/selection/selelem.cpp cd /<>/build/openmpi-dp/src/gromacs && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/openmpi-dp/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/libgromacs.dir/selection/selhelp.cpp.o -c /<>/src/gromacs/selection/selhelp.cpp 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oversubscribe: https://bugs.debian.org/850229#51 /usr/bin/make -j4 -C build/openmpi tests make[1]: Entering directory '/<>/build/openmpi' /usr/bin/cmake -S/<> -B/<>/build/openmpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests make[2]: Entering directory '/<>/build/openmpi' /usr/bin/cmake -S/<> -B/<>/build/openmpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/openmpi/CMakeFiles 97 /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/openmpi /<>/build/openmpi/src/gromacs/selection /<>/build/openmpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/<>/build/openmpi' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/<>/build/openmpi' make[4]: Entering directory '/<>/build/openmpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/<>/build/openmpi' make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build [ 0%] Built target scanner make[4]: Entering directory '/<>/build/openmpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/openmpi /<>/build/openmpi/src/gromacs/linearalgebra /<>/build/openmpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/<>/build/openmpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/<>/build/openmpi' [ 1%] Built target thread_mpi [ 1%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/depend make[4]: Leaving directory '/<>/build/openmpi' make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/openmpi /<>/build/openmpi/src/gromacs/modularsimulator /<>/build/openmpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googletest /<>/build/openmpi /<>/build/openmpi/src/external/googletest/googlemock/gtest /<>/build/openmpi/src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/DependInfo.cmake --color= [ 3%] Built target tng_io_obj make[4]: Entering directory '/<>/build/openmpi' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/<>/build/openmpi' make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/<>/build/openmpi' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/<>/build/openmpi' [ 3%] Built target linearalgebra Scanning dependencies of target gtest make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build [ 5%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/external/googletest/googlemock/gtest && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/googletest/googletest/include -I/<>/src/external/googletest/googletest -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++14 -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /<>/src/external/googletest/googletest/src/gtest-all.cc make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/<>/build/openmpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/<>/build/openmpi' [ 72%] Built target libgromacs cd /<>/build/openmpi/src/external/googletest/googlemock/gtest && /usr/bin/cmake -P CMakeFiles/gtest.dir/cmake_clean_target.cmake cd /<>/build/openmpi/src/external/googletest/googlemock/gtest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../../lib/libgtest.a CMakeFiles/gtest.dir/src/gtest-all.cc.o /usr/bin/ranlib ../../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [ 72%] Built target gtest /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googlemock /<>/build/openmpi /<>/build/openmpi/src/external/googletest/googlemock /<>/build/openmpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake --color= Scanning dependencies of target gmock make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/external/googletest/googlemock && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -D_GNU_SOURCE=1 -I/<>/build/openmpi/src -I/<>/src -I/<>/src/external/googletest/googlemock/include -I/<>/src/external/googletest/googlemock -I/<>/src/external/googletest/googletest -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -std=c++14 -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /<>/src/external/googletest/googlemock/src/gmock-all.cc cd /<>/build/openmpi/src/external/googletest/googlemock && /usr/bin/cmake -P CMakeFiles/gmock.dir/cmake_clean_target.cmake cd /<>/build/openmpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmock.a CMakeFiles/gmock.dir/src/gmock-all.cc.o /usr/bin/ranlib ../../../../lib/libgmock.a make[4]: Leaving directory '/<>/build/openmpi' [ 73%] Built target gmock /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils /<>/build/openmpi /<>/build/openmpi/src/testutils /<>/build/openmpi/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake --color= Scanning dependencies of target testutils make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /<>/src/testutils/cmdlinetest.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/conftest.cpp.o -c /<>/src/testutils/conftest.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /<>/src/testutils/filematchers.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/interactivetest.cpp.o -c /<>/src/testutils/interactivetest.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/loggertest.cpp.o -c /<>/src/testutils/loggertest.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpi_printer.cpp.o -c /<>/src/testutils/mpi_printer.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpitest.cpp.o -c /<>/src/testutils/mpitest.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata.cpp.o -c /<>/src/testutils/refdata.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata_xml.cpp.o -c /<>/src/testutils/refdata_xml.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/simulationdatabase.cpp.o -c /<>/src/testutils/simulationdatabase.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stdiohelper.cpp.o -c /<>/src/testutils/stdiohelper.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stringtest.cpp.o -c /<>/src/testutils/stringtest.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testasserts.cpp.o -c /<>/src/testutils/testasserts.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfilemanager.cpp.o -c /<>/src/testutils/testfilemanager.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfileredirector.cpp.o -c /<>/src/testutils/testfileredirector.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testinit.cpp.o -c /<>/src/testutils/testinit.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testmatchers.cpp.o -c /<>/src/testutils/testmatchers.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testoptions.cpp.o -c /<>/src/testutils/testoptions.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/textblockmatchers.cpp.o -c /<>/src/testutils/textblockmatchers.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -c /<>/src/testutils/tprfilegenerator.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/xvgtest.cpp.o -c /<>/src/testutils/xvgtest.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -c /<>/src/external/tinyxml2/tinyxml2.cpp cd /<>/build/openmpi/src/testutils && /usr/bin/cmake -P CMakeFiles/testutils.dir/cmake_clean_target.cmake cd /<>/build/openmpi/src/testutils && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils.dir/link.txt --verbose=1 /usr/bin/ar qc ../../lib/libtestutils.a CMakeFiles/testutils.dir/cmdlinetest.cpp.o CMakeFiles/testutils.dir/conftest.cpp.o CMakeFiles/testutils.dir/filematchers.cpp.o CMakeFiles/testutils.dir/interactivetest.cpp.o CMakeFiles/testutils.dir/loggertest.cpp.o CMakeFiles/testutils.dir/mpi_printer.cpp.o CMakeFiles/testutils.dir/mpitest.cpp.o CMakeFiles/testutils.dir/refdata.cpp.o CMakeFiles/testutils.dir/refdata_xml.cpp.o CMakeFiles/testutils.dir/simulationdatabase.cpp.o CMakeFiles/testutils.dir/stdiohelper.cpp.o CMakeFiles/testutils.dir/stringtest.cpp.o CMakeFiles/testutils.dir/testasserts.cpp.o CMakeFiles/testutils.dir/testfilemanager.cpp.o CMakeFiles/testutils.dir/testfileredirector.cpp.o CMakeFiles/testutils.dir/testinit.cpp.o CMakeFiles/testutils.dir/testmatchers.cpp.o CMakeFiles/testutils.dir/testoptions.cpp.o CMakeFiles/testutils.dir/textblockmatchers.cpp.o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o CMakeFiles/testutils.dir/xvgtest.cpp.o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o /usr/bin/ranlib ../../lib/libtestutils.a make[4]: Leaving directory '/<>/build/openmpi' [ 75%] Built target testutils /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/openmpi /<>/build/openmpi/src/testutils/tests /<>/build/openmpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/selection/tests /<>/build/openmpi/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/openmpi /<>/build/openmpi/src/testutils/tests /<>/build/openmpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/utility/tests /<>/build/openmpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target utility-mpi-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp Scanning dependencies of target testutils-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /<>/src/testutils/tests/interactivetest.cpp Scanning dependencies of target testutils-mpi-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /<>/src/testutils/tests/mpitest.cpp Scanning dependencies of target selection-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /<>/src/gromacs/selection/tests/indexutil.cpp cd /<>/build/openmpi/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [ 76%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/utility/tests /<>/build/openmpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake --color= Scanning dependencies of target utility-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /<>/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 76%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdlib/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/mdlib/tests /<>/build/openmpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake --color= cd /<>/build/openmpi/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /<>/src/testutils/tests/refdata_tests.cpp Scanning dependencies of target mdlib-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /<>/src/gromacs/mdlib/tests/calc_verletbuf.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /<>/src/gromacs/mdlib/tests/constr.cpp cd /<>/build/openmpi/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /<>/src/gromacs/selection/tests/nbsearch.cpp cd /<>/build/openmpi/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /<>/src/testutils/tests/testasserts_tests.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /<>/src/gromacs/utility/tests/arrayref.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestdata.cpp cd /<>/build/openmpi/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /<>/src/gromacs/selection/tests/poscalc.cpp cd /<>/build/openmpi/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /<>/src/testutils/tests/xvgtest_tests.cpp cd /<>/build/openmpi/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-test.dir/interactivetest.cpp.o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestrunners.cpp cd /<>/build/openmpi/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /<>/src/gromacs/selection/tests/selectioncollection.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 76%] Built target testutils-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/applied_forces/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/applied_forces/tests /<>/build/openmpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target applied_forces-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfitting.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /<>/src/gromacs/mdlib/tests/ebin.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /<>/src/gromacs/mdlib/tests/energyoutput.cpp cd /<>/build/openmpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingoptions.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrog.cpp cd /<>/build/openmpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp cd /<>/build/openmpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /<>/src/gromacs/applied_forces/tests/electricfield.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestdata.cpp cd /<>/build/openmpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp cd /<>/build/openmpi/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /<>/src/gromacs/selection/tests/selectionoption.cpp cd /<>/build/openmpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /<>/src/gromacs/mdlib/tests/settle.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 76%] Built target applied_forces-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/listed_forces/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/listed_forces/tests /<>/build/openmpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target listed_forces-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /<>/src/gromacs/listed_forces/tests/bonded.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestdata.cpp cd /<>/build/openmpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestrunners.cpp cd /<>/build/openmpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/listed_forces-test.dir/bonded.cpp.o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /<>/src/gromacs/mdlib/tests/shake.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 77%] Built target listed_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/onlinehelp/tests /<>/build/openmpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test-shared make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /<>/src/gromacs/onlinehelp/tests/mock_helptopic.cpp cd /<>/build/openmpi/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /<>/src/gromacs/selection/tests/toputils.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /<>/src/gromacs/mdlib/tests/simulationsignal.cpp cd /<>/build/openmpi/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /<>/build/openmpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/<>/build/openmpi' [ 77%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/domdec/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/domdec/tests /<>/build/openmpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake --color= Scanning dependencies of target domdec-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/domdec/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /<>/src/gromacs/domdec/tests/hashedmap.cpp cd /<>/build/openmpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/selection-test.dir/indexutil.cpp.o CMakeFiles/selection-test.dir/nbsearch.cpp.o CMakeFiles/selection-test.dir/poscalc.cpp.o CMakeFiles/selection-test.dir/selectioncollection.cpp.o CMakeFiles/selection-test.dir/selectionoption.cpp.o CMakeFiles/selection-test.dir/toputils.cpp.o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /<>/src/gromacs/utility/tests/bitmask32.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroups.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 78%] Built target selection-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/ewald/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/ewald/tests /<>/build/openmpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake --color= Scanning dependencies of target ewald-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmebsplinetest.cpp cd /<>/build/openmpi/src/gromacs/domdec/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /<>/src/gromacs/domdec/tests/localatomsetmanager.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /<>/src/gromacs/utility/tests/bitmask64.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroupscog.cpp cd /<>/build/openmpi/src/gromacs/domdec/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/domdec-test.dir/hashedmap.cpp.o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [ 78%] Built target domdec-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fft/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/fft/tests /<>/build/openmpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake --color= Scanning dependencies of target fft-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/fft/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/fft.cpp.o -c /<>/src/gromacs/fft/tests/fft.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /<>/src/gromacs/ewald/tests/pmegathertest.cpp cd /<>/build/openmpi/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o CMakeFiles/mdlib-test.dir/constr.cpp.o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o CMakeFiles/mdlib-test.dir/ebin.cpp.o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o CMakeFiles/mdlib-test.dir/settle.cpp.o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o CMakeFiles/mdlib-test.dir/shake.cpp.o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o CMakeFiles/mdlib-test.dir/updategroups.cpp.o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /<>/src/gromacs/utility/tests/bitmask128.cpp cd /<>/build/openmpi/src/gromacs/fft/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 80%] Built target mdlib-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gpu_utils/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/gpu_utils/tests /<>/build/openmpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake --color= Scanning dependencies of target gpu_utils-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/gputest.cpp.o -c /<>/src/gromacs/gpu_utils/tests/gputest.cpp cd /<>/build/openmpi/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fft-test.dir/fft.cpp.o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /<>/src/gromacs/gpu_utils/tests/clfftinitializer.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 80%] Built target fft-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/hardware/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/hardware/tests /<>/build/openmpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake --color= Scanning dependencies of target hardware-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/hardware/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /<>/src/gromacs/hardware/tests/hardwaretopology.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /<>/src/gromacs/utility/tests/cstringutil.cpp cd /<>/build/openmpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /<>/src/gromacs/gpu_utils/tests/hostallocator.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /<>/src/gromacs/utility/tests/defaultinitializationallocator.cpp cd /<>/build/openmpi/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesolvetest.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /<>/src/gromacs/utility/tests/enumerationhelpers.cpp cd /<>/build/openmpi/src/gromacs/hardware/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /<>/src/gromacs/utility/tests/fixedcapacityvector.cpp [ 80%] Built target hardware-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/math/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/math/tests /<>/build/openmpi/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake --color= Scanning dependencies of target math-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /<>/src/gromacs/math/tests/arrayrefwithpadding.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /<>/src/gromacs/utility/tests/inmemoryserializer.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreeserializer.cpp cd /<>/build/openmpi/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /<>/src/gromacs/math/tests/coordinatetransformation.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /<>/src/gromacs/math/tests/densityfit.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreetransform.cpp cd /<>/build/openmpi/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /<>/src/gromacs/ewald/tests/pmetestcommon.cpp cd /<>/build/openmpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /<>/src/gromacs/gpu_utils/tests/devicetransfers.cpp cd /<>/build/openmpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/logger.cpp.o -c /<>/src/gromacs/utility/tests/logger.cpp cd /<>/build/openmpi/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gpu_utils-test.dir/gputest.cpp.o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/dofit.cpp.o -c /<>/src/gromacs/math/tests/dofit.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 80%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/mdrunutility/tests /<>/build/openmpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test-shared make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp cd /<>/build/openmpi/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o -c /<>/src/gromacs/ewald/tests/testhardwarecontexts.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/mutex.cpp.o -c /<>/src/gromacs/utility/tests/mutex.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /<>/src/gromacs/math/tests/exponentialmovingaverage.cpp cd /<>/build/openmpi/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /<>/build/openmpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/<>/build/openmpi' [ 80%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdspan/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/mdspan/tests /<>/build/openmpi/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdspan-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /<>/src/gromacs/mdspan/tests/accessor_policy.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 81%] Built target ewald-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/onlinehelp/tests /<>/build/openmpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpformat.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/functions.cpp.o -c /<>/src/gromacs/math/tests/functions.cpp cd /<>/build/openmpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /<>/src/gromacs/mdspan/tests/extents.cpp cd /<>/build/openmpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpmanager.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/path.cpp.o -c /<>/src/gromacs/utility/tests/path.cpp cd /<>/build/openmpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /<>/src/gromacs/mdspan/tests/extensions.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /<>/src/gromacs/math/tests/gausstransform.cpp cd /<>/build/openmpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpwritercontext.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /<>/src/gromacs/utility/tests/stringutil.cpp cd /<>/build/openmpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /<>/src/gromacs/mdspan/tests/layouts.cpp cd /<>/build/openmpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /<>/src/gromacs/mdspan/tests/mdspan.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 82%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/options/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/options/tests /<>/build/openmpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake --color= Scanning dependencies of target options-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /<>/src/gromacs/options/tests/abstractoptionstorage.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /<>/src/gromacs/math/tests/densityfittingforce.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /<>/src/gromacs/math/tests/invertmatrix.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /<>/src/gromacs/utility/tests/textreader.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/matrix.cpp.o -c /<>/src/gromacs/math/tests/matrix.cpp cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /<>/src/gromacs/options/tests/filenameoption.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /<>/src/gromacs/math/tests/multidimarray.cpp cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /<>/src/gromacs/options/tests/filenameoptionmanager.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /<>/src/gromacs/utility/tests/textwriter.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /<>/src/gromacs/math/tests/paddedvector.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /<>/src/gromacs/utility/tests/typetraits.cpp cd /<>/build/openmpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o CMakeFiles/mdspan-test.dir/extents.cpp.o CMakeFiles/mdspan-test.dir/extensions.cpp.o CMakeFiles/mdspan-test.dir/layouts.cpp.o CMakeFiles/mdspan-test.dir/mdspan.cpp.o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/option.cpp.o -c /<>/src/gromacs/options/tests/option.cpp cd /<>/build/openmpi/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-test.dir/alignedallocator.cpp.o CMakeFiles/utility-test.dir/arrayref.cpp.o CMakeFiles/utility-test.dir/bitmask32.cpp.o CMakeFiles/utility-test.dir/bitmask64.cpp.o CMakeFiles/utility-test.dir/bitmask128.cpp.o CMakeFiles/utility-test.dir/cstringutil.cpp.o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o CMakeFiles/utility-test.dir/logger.cpp.o CMakeFiles/utility-test.dir/mutex.cpp.o CMakeFiles/utility-test.dir/path.cpp.o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o CMakeFiles/utility-test.dir/stringutil.cpp.o CMakeFiles/utility-test.dir/textreader.cpp.o CMakeFiles/utility-test.dir/textwriter.cpp.o CMakeFiles/utility-test.dir/typetraits.cpp.o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [ 83%] Built target mdspan-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pbcutil/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/pbcutil/tests /<>/build/openmpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake --color= Scanning dependencies of target pbcutil-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbc.cpp cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /<>/src/gromacs/options/tests/optionsassigner.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 86%] Built target utility-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/random/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/random/tests /<>/build/openmpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake --color= Scanning dependencies of target random-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /<>/src/gromacs/random/tests/exponentialdistribution.cpp cd /<>/build/openmpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbcenums.cpp cd /<>/build/openmpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pbcutil-test.dir/pbc.cpp.o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [ 86%] Built target pbcutil-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/restraint/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/restraint/tests /<>/build/openmpi/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake --color= Scanning dependencies of target restraintpotential-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/restraint/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /<>/src/gromacs/restraint/tests/manager.cpp cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /<>/src/gromacs/random/tests/gammadistribution.cpp cd /<>/build/openmpi/src/gromacs/restraint/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/restraintpotential-test.dir/manager.cpp.o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [ 86%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/tables/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/tables/tests /<>/build/openmpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake --color= Scanning dependencies of target table-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/tables/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /<>/src/gromacs/tables/tests/splinetable.cpp cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /<>/src/gromacs/random/tests/normaldistribution.cpp cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /<>/src/gromacs/options/tests/repeatingsection.cpp cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/seed.cpp.o -c /<>/src/gromacs/random/tests/seed.cpp cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /<>/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /<>/src/gromacs/math/tests/vectypes.cpp cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /<>/src/gromacs/options/tests/timeunitmanager.cpp cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/threefry.cpp.o -c /<>/src/gromacs/random/tests/threefry.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /<>/src/gromacs/options/tests/treesupport.cpp cd /<>/build/openmpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o CMakeFiles/math-test.dir/densityfit.cpp.o CMakeFiles/math-test.dir/dofit.cpp.o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o CMakeFiles/math-test.dir/functions.cpp.o CMakeFiles/math-test.dir/gausstransform.cpp.o CMakeFiles/math-test.dir/densityfittingforce.cpp.o CMakeFiles/math-test.dir/invertmatrix.cpp.o CMakeFiles/math-test.dir/matrix.cpp.o CMakeFiles/math-test.dir/multidimarray.cpp.o CMakeFiles/math-test.dir/paddedvector.cpp.o CMakeFiles/math-test.dir/vectypes.cpp.o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [ 87%] Built target math-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/taskassignment/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/taskassignment/tests /<>/build/openmpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake --color= Scanning dependencies of target taskassignment-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /<>/src/gromacs/taskassignment/tests/usergpuids.cpp cd /<>/build/openmpi/src/gromacs/tables/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/table-test.dir/splinetable.cpp.o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformintdistribution.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 87%] Built target table-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/topology/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/topology/tests /<>/build/openmpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake --color= Scanning dependencies of target topology-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/topology/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /<>/src/gromacs/topology/tests/exclusionblocks.cpp cd /<>/build/openmpi/src/gromacs/topology/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /<>/src/gromacs/topology/tests/mtop.cpp cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformrealdistribution.cpp cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o CMakeFiles/options-test.dir/filenameoption.cpp.o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o CMakeFiles/options-test.dir/option.cpp.o CMakeFiles/options-test.dir/optionsassigner.cpp.o CMakeFiles/options-test.dir/repeatingsection.cpp.o CMakeFiles/options-test.dir/timeunitmanager.cpp.o CMakeFiles/options-test.dir/treesupport.cpp.o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/topology/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /<>/src/gromacs/topology/tests/symtab.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 88%] Built target options-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pulling/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/pulling/tests /<>/build/openmpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake --color= Scanning dependencies of target pull-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/pulling/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/pull.cpp.o -c /<>/src/gromacs/pulling/tests/pull.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 89%] Built target taskassignment-test /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/awh/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/awh/tests /<>/build/openmpi/src/gromacs/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake --color= Scanning dependencies of target awh-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/awh/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/bias.cpp.o -c /<>/src/gromacs/awh/tests/bias.cpp cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/random-test.dir/exponentialdistribution.cpp.o CMakeFiles/random-test.dir/gammadistribution.cpp.o CMakeFiles/random-test.dir/normaldistribution.cpp.o CMakeFiles/random-test.dir/seed.cpp.o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o CMakeFiles/random-test.dir/threefry.cpp.o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/pulling/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 90%] Built target random-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/simd/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/simd/tests /<>/build/openmpi/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake --color= Scanning dependencies of target simd-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /<>/src/gromacs/simd/tests/bootstrap_loadstore.cpp cd /<>/build/openmpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pull-test.dir/pull.cpp.o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/topology/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 [ 91%] Built target pull-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/compat/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/compat/tests /<>/build/openmpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake --color= /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/topology-test.dir/exclusionblocks.cpp.o CMakeFiles/topology-test.dir/mtop.cpp.o CMakeFiles/topology-test.dir/symtab.cpp.o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a Scanning dependencies of target compat-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/compat/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -Wno-unused-member-function -o CMakeFiles/compat-test.dir/optional.cpp.o -c /<>/src/gromacs/compat/tests/optional.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 92%] Built target topology-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/fileio/tests /<>/build/openmpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake --color= Scanning dependencies of target fileio-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /<>/src/gromacs/fileio/tests/confio.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/base.cpp.o -c /<>/src/gromacs/simd/tests/base.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd.cpp.o -c /<>/src/gromacs/simd/tests/simd.cpp cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /<>/src/gromacs/fileio/tests/filemd5.cpp cd /<>/build/openmpi/src/gromacs/awh/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /<>/src/gromacs/awh/tests/biasstate.cpp cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /<>/src/gromacs/fileio/tests/mrcserializer.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /<>/build/openmpi/src/gromacs/awh/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/grid.cpp.o -c /<>/src/gromacs/awh/tests/grid.cpp cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymap.cpp cd /<>/build/openmpi/src/gromacs/awh/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint_util.cpp cd /<>/build/openmpi/src/gromacs/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/awh-test.dir/bias.cpp.o CMakeFiles/awh-test.dir/biasstate.cpp.o CMakeFiles/awh-test.dir/grid.cpp.o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/awh-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [ 93%] Built target awh-test cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymapheader.cpp cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /<>/src/gromacs/fileio/tests/readinp.cpp cd /<>/build/openmpi/src/gromacs/compat/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /<>/src/gromacs/compat/tests/pointers.cpp cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp cd /<>/build/openmpi/src/gromacs/compat/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/string_view.cpp.o -c /<>/src/gromacs/compat/tests/string_view.cpp cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /<>/src/gromacs/fileio/tests/tngio.cpp cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd_vector_operations.cpp cd /<>/build/openmpi/src/gromacs/compat/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fileio-test.dir/confio.cpp.o CMakeFiles/fileio-test.dir/filemd5.cpp.o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o CMakeFiles/fileio-test.dir/readinp.cpp.o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o CMakeFiles/fileio-test.dir/tngio.cpp.o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/commandline/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/commandline/tests /<>/build/openmpi/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake --color= cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /<>/src/gromacs/simd/tests/simd_math.cpp Scanning dependencies of target commandline-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 94%] Built target fileio-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/mdrunutility/tests /<>/build/openmpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-mpi-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp cd /<>/build/openmpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 94%] Built target mdrunutility-mpi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/openmpi /<>/build/openmpi/src/gromacs/mdrunutility/tests /<>/build/openmpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /<>/build/openmpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/compat-test.dir/optional.cpp.o CMakeFiles/compat-test.dir/pointers.cpp.o CMakeFiles/compat-test.dir/string_view.cpp.o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [ 95%] Built target compat-test cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 96%] Built target mdrunutility-test cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineparser.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /<>/src/gromacs/simd/tests/simd_memory.cpp cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /<>/src/gromacs/commandline/tests/filenm.cpp cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /<>/src/gromacs/commandline/tests/pargs.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /<>/src/gromacs/simd/tests/simd_integer.cpp cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /<>/src/gromacs/simd/tests/simd4.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd4_floatingpoint.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd4_vector_operations.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /<>/src/gromacs/simd/tests/simd4_math.cpp cd /<>/build/openmpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o CMakeFiles/commandline-test.dir/filenm.cpp.o CMakeFiles/commandline-test.dir/pargs.cpp.o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /<>/src/gromacs/simd/tests/scalar.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /<>/src/gromacs/simd/tests/scalar_util.cpp make[4]: Leaving directory '/<>/build/openmpi' [ 97%] Built target commandline-test cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /<>/src/gromacs/simd/tests/scalar_math.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o CMakeFiles/simd-test.dir/base.cpp.o CMakeFiles/simd-test.dir/simd.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd_math.cpp.o CMakeFiles/simd-test.dir/simd_memory.cpp.o CMakeFiles/simd-test.dir/simd_integer.cpp.o CMakeFiles/simd-test.dir/simd4.cpp.o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd4_math.cpp.o CMakeFiles/simd-test.dir/scalar.cpp.o CMakeFiles/simd-test.dir/scalar_util.cpp.o CMakeFiles/simd-test.dir/scalar_math.cpp.o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3f.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi' [100%] Built target simd-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<> /<>/build/openmpi /<>/build/openmpi /<>/build/openmpi/CMakeFiles/tests.dir/DependInfo.cmake --color= Scanning dependencies of target tests make[4]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/build make[4]: Entering directory '/<>/build/openmpi' make[4]: Nothing to be done for 'CMakeFiles/tests.dir/build'. make[4]: Leaving directory '/<>/build/openmpi' [100%] Built target tests make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/cmake -E cmake_progress_start /<>/build/openmpi/CMakeFiles 0 make[2]: Leaving directory '/<>/build/openmpi' make[1]: Leaving directory '/<>/build/openmpi' (cd build/openmpi ; LD_LIBRARY_PATH=/<>/build/openmpi/lib \ OMPI_MCA_plm_rsh_agent=/bin/false \ OMPI_MCA_rmaps_base_oversubscribe=1 \ ctest -V || dpkg-architecture -i hurd-i386 || dpkg-architecture -i x32 ) UpdateCTestConfiguration from :/<>/build/openmpi/DartConfiguration.tcl Parse Config file:/<>/build/openmpi/DartConfiguration.tcl UpdateCTestConfiguration from :/<>/build/openmpi/DartConfiguration.tcl Parse Config file:/<>/build/openmpi/DartConfiguration.tcl Test project /<>/build/openmpi Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: TestUtilsUnitTests 1: Test command: /<>/build/openmpi/bin/testutils-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/TestUtilsUnitTests.xml" 1: Test timeout computed to be: 30 1: [==========] Running 59 tests from 5 test cases. 1: [----------] Global test environment set-up. 1: [----------] 10 tests from InteractiveTestHelperTest 1: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 1: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 1: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) 1: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 1: 1: [----------] 34 tests from ReferenceDataTest 1: [ RUN ] ReferenceDataTest.HandlesSimpleData 1: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 1: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 1: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringBlockData 1: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesVectorData 1: [ OK ] ReferenceDataTest.HandlesVectorData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceData 1: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 1: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectData 1: [ OK ] ReferenceDataTest.HandlesIncorrectData (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 1: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingData 1: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedData 1: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnys 1: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 1: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 1: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 1: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 1: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 1: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 1: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 1: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 1: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesReadingValues 1: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) 1: [----------] 34 tests from ReferenceDataTest (4 ms total) 1: 1: [----------] 7 tests from FloatingPointDifferenceTest 1: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues 1: [ OK ] FloatingPointDifferenceTest.HandlesEqualValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesFloatValues 1: [ OK ] FloatingPointDifferenceTest.HandlesFloatValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign 1: [ OK ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero 1: [ OK ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferences 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferences (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesNaN 1: [ OK ] FloatingPointDifferenceTest.HandlesNaN (0 ms) 1: [----------] 7 tests from FloatingPointDifferenceTest (0 ms total) 1: 1: [----------] 4 tests from FloatingPointToleranceTest 1: [ RUN ] FloatingPointToleranceTest.UlpTolerance 1: [ OK ] FloatingPointToleranceTest.UlpTolerance (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsUlp 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsUlp (0 ms) 1: [ RUN ] FloatingPointToleranceTest.DefaultFloatTolerance 1: [ OK ] FloatingPointToleranceTest.DefaultFloatTolerance (0 ms) 1: [----------] 4 tests from FloatingPointToleranceTest (0 ms total) 1: 1: [----------] 4 tests from XvgTests 1: [ RUN ] XvgTests.CreateFile 1: [ OK ] XvgTests.CreateFile (0 ms) 1: [ RUN ] XvgTests.CheckMissing 1: [ OK ] XvgTests.CheckMissing (0 ms) 1: [ RUN ] XvgTests.CheckExtra 1: [ OK ] XvgTests.CheckExtra (0 ms) 1: [ RUN ] XvgTests.ReadIncorrect 1: [ OK ] XvgTests.ReadIncorrect (1 ms) 1: [----------] 4 tests from XvgTests (1 ms total) 1: 1: [----------] Global test environment tear-down 1: [==========] 59 tests from 5 test cases ran. (7 ms total) 1: [ PASSED ] 59 tests. 1/31 Test #1: TestUtilsUnitTests ............... Passed 0.34 sec test 2 Start 2: TestUtilsMpiUnitTests 2: Test command: /usr/bin/mpiexec.openmpi "-np" "2" "-host" "localhost" "/<>/build/openmpi/bin/testutils-mpi-test" "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/TestUtilsMpiUnitTests.xml" 2: Test timeout computed to be: 30 2: [==========] Running 1 test from 1 test case. 2: [----------] Global test environment set-up. 2: [----------] 1 test from MpiSelfTest 2: [ RUN ] MpiSelfTest.Runs 2: [ OK ] MpiSelfTest.Runs (0 ms) 2: [----------] 1 test from MpiSelfTest (0 ms total) 2: 2: [----------] Global test environment tear-down 2: [==========] 1 test from 1 test case ran. (0 ms total) 2: [ PASSED ] 1 test. 2/31 Test #2: TestUtilsMpiUnitTests ............ Passed 0.31 sec test 3 Start 3: UtilityUnitTests 3: Test command: /<>/build/openmpi/bin/utility-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/UtilityUnitTests.xml" 3: Test timeout computed to be: 30 3: [==========] Running 346 tests from 56 test cases. 3: [----------] Global test environment set-up. 3: [----------] 5 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (1 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.Move 3: [ OK ] AllocatorTest/0.Move (0 ms) 3: [ RUN ] AllocatorTest/0.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/0.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/0 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.Move 3: [ OK ] AllocatorTest/1.Move (0 ms) 3: [ RUN ] AllocatorTest/1.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/1.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/1 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/2, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.Move 3: [ OK ] AllocatorTest/2.Move (0 ms) 3: [ RUN ] AllocatorTest/2.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/2.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/2 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.Move 3: [ OK ] AllocatorTest/3.Move (0 ms) 3: [ RUN ] AllocatorTest/3.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/3.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/3 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/4, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.Move 3: [ OK ] AllocatorTest/4.Move (0 ms) 3: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/4 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.Move 3: [ OK ] AllocatorTest/5.Move (0 ms) 3: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/5 (0 ms total) 3: 3: [----------] 1 test from AllocatorUntypedTest 3: [ RUN ] AllocatorUntypedTest.Comparison 3: [ OK ] AllocatorUntypedTest.Comparison (0 ms) 3: [----------] 1 test from AllocatorUntypedTest (0 ms total) 3: 3: [----------] 1 test from EmptyArrayRefTest 3: [ RUN ] EmptyArrayRefTest.IsEmpty 3: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyArrayRefTest (0 ms total) 3: 3: [----------] 1 test from EmptyConstArrayRefTest 3: [ RUN ] EmptyConstArrayRefTest.IsEmpty 3: [ OK ] EmptyConstArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyConstArrayRefTest (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/0.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/0 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/1 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/2 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/3.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/3 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/4 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/5, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/5.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/5 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/6, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/6.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/6 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/7, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/7.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/7 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/8, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/8.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/8 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/9, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/9.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/9 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/10 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/11, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/11.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/11 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/12, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/12.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/12 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/13, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/13.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/13 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/14 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/15 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/16 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/17 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/18, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/18.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/18 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/19, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/19.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/19 (0 ms total) 3: 3: [----------] 2 tests from CStringUtilityTest 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparison 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparison (0 ms) 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparisonInLength 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparisonInLength (0 ms) 3: [----------] 2 tests from CStringUtilityTest (0 ms total) 3: 3: [----------] 2 tests from DefaultInitializationAllocator 3: [ RUN ] DefaultInitializationAllocator.PerformsValueInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsValueInitialization (0 ms) 3: [ RUN ] DefaultInitializationAllocator.PerformsNoInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsNoInitialization (0 ms) 3: [----------] 2 tests from DefaultInitializationAllocator (0 ms total) 3: 3: [----------] 3 tests from EnumerationHelpersTest 3: [ RUN ] EnumerationHelpersTest.EnumerationWrapperWorks 3: [ OK ] EnumerationHelpersTest.EnumerationWrapperWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.EnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.EnumerationArrayWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks (0 ms) 3: [----------] 3 tests from EnumerationHelpersTest (0 ms total) 3: 3: [----------] 9 tests from FixedCapacityVectorTest 3: [ RUN ] FixedCapacityVectorTest.IsEmpty 3: [ OK ] FixedCapacityVectorTest.IsEmpty (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PushWorks 3: [ OK ] FixedCapacityVectorTest.PushWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PopWorks 3: [ OK ] FixedCapacityVectorTest.PopWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ClearWorks 3: [ OK ] FixedCapacityVectorTest.ClearWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 3: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.AtThrows 3: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) 3: [ RUN ] FixedCapacityVectorTest.IteratorWorks 3: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 3: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 3: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) 3: [----------] 9 tests from FixedCapacityVectorTest (0 ms total) 3: 3: [----------] 5 tests from InMemorySerializerTest 3: [ RUN ] InMemorySerializerTest.Roundtrip 3: [ OK ] InMemorySerializerTest.Roundtrip (0 ms) 3: [ RUN ] InMemorySerializerTest.RoundtripWithEndianessSwap 3: [ OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SerializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.SerializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.DeserializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SizeIsCorrect 3: [ OK ] InMemorySerializerTest.SizeIsCorrect (0 ms) 3: [----------] 5 tests from InMemorySerializerTest (0 ms total) 3: 3: [----------] 4 tests from KeyValueTreeSerializerTest 3: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 3: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 3: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (1 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) 3: [----------] 4 tests from KeyValueTreeSerializerTest (1 ms total) 3: 3: [----------] 6 tests from TreeValueTransformTest 3: [ RUN ] TreeValueTransformTest.SimpleTransforms 3: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 3: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 3: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromString 3: [ OK ] TreeValueTransformTest.ObjectFromString (1 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 3: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 3: [ RUN ] TreeValueTransformTest.ScopedTransformRules 3: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 3: [----------] 6 tests from TreeValueTransformTest (1 ms total) 3: 3: [----------] 1 test from TreeValueTransformErrorTest 3: [ RUN ] TreeValueTransformErrorTest.ConversionError 3: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) 3: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 3: 3: [----------] 7 tests from LoggerTest 3: [ RUN ] LoggerTest.EmptyLoggerWorks 3: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToStream 3: [ OK ] LoggerTest.LogsToStream (0 ms) 3: [ RUN ] LoggerTest.LogsToFile 3: [ OK ] LoggerTest.LogsToFile (1 ms) 3: [ RUN ] LoggerTest.LevelFilteringWorks 3: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleStreams 3: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleFiles 3: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 3: [ RUN ] LoggerTest.LogsToStreamAndFile 3: [ OK ] LoggerTest.LogsToStreamAndFile (1 ms) 3: [----------] 7 tests from LoggerTest (2 ms total) 3: 3: [----------] 4 tests from MutexBasicTest 3: [ RUN ] MutexBasicTest.CanBeMade 3: [ OK ] MutexBasicTest.CanBeMade (0 ms) 3: [ RUN ] MutexBasicTest.CanBeLocked 3: [ OK ] MutexBasicTest.CanBeLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeTryLocked 3: [ OK ] MutexBasicTest.CanBeTryLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeUsedInLockGuard 3: [ OK ] MutexBasicTest.CanBeUsedInLockGuard (0 ms) 3: [----------] 4 tests from MutexBasicTest (0 ms total) 3: 3: [----------] 3 tests from MutexTaskTest 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithLock 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithLock (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread (0 ms) 3: [----------] 3 tests from MutexTaskTest (0 ms total) 3: 3: [----------] 2 tests from PathTest 3: [ RUN ] PathTest.StripSourcePrefixWorks 3: [ OK ] PathTest.StripSourcePrefixWorks (0 ms) 3: [ RUN ] PathTest.SearchOperationsWork 3: [ OK ] PathTest.SearchOperationsWork (0 ms) 3: [----------] 2 tests from PathTest (0 ms total) 3: 3: [----------] 2 tests from PhysicalNodeCommunicatorTest 3: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 3: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 3: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 3: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 3: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 3: 3: [----------] 9 tests from StringUtilityTest 3: [ RUN ] StringUtilityTest.StartsWith 3: [ OK ] StringUtilityTest.StartsWith (0 ms) 3: [ RUN ] StringUtilityTest.EndsWith 3: [ OK ] StringUtilityTest.EndsWith (0 ms) 3: [ RUN ] StringUtilityTest.StripSuffixIfPresent 3: [ OK ] StringUtilityTest.StripSuffixIfPresent (0 ms) 3: [ RUN ] StringUtilityTest.StripString 3: [ OK ] StringUtilityTest.StripString (0 ms) 3: [ RUN ] StringUtilityTest.SplitString 3: [ OK ] StringUtilityTest.SplitString (0 ms) 3: [ RUN ] StringUtilityTest.SplitDelimitedString 3: [ OK ] StringUtilityTest.SplitDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.SplitAndTrimDelimitedString 3: [ OK ] StringUtilityTest.SplitAndTrimDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitive 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitiveInLength 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms) 3: [----------] 9 tests from StringUtilityTest (0 ms total) 3: 3: [----------] 2 tests from FormatStringTest 3: [ RUN ] FormatStringTest.HandlesBasicFormatting 3: [ OK ] FormatStringTest.HandlesBasicFormatting (0 ms) 3: [ RUN ] FormatStringTest.HandlesLongStrings 3: [ OK ] FormatStringTest.HandlesLongStrings (0 ms) 3: [----------] 2 tests from FormatStringTest (0 ms total) 3: 3: [----------] 1 test from StringFormatterTest 3: [ RUN ] StringFormatterTest.HandlesBasicFormatting 3: [ OK ] StringFormatterTest.HandlesBasicFormatting (0 ms) 3: [----------] 1 test from StringFormatterTest (0 ms total) 3: 3: [----------] 1 test from formatAndJoinTest 3: [ RUN ] formatAndJoinTest.Works 3: [ OK ] formatAndJoinTest.Works (0 ms) 3: [----------] 1 test from formatAndJoinTest (0 ms total) 3: 3: [----------] 1 test from JoinStringsTest 3: [ RUN ] JoinStringsTest.Works 3: [ OK ] JoinStringsTest.Works (0 ms) 3: [----------] 1 test from JoinStringsTest (0 ms total) 3: 3: [----------] 6 tests from ReplaceAllTest 3: [ RUN ] ReplaceAllTest.HandlesEmptyStrings 3: [ OK ] ReplaceAllTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesNoMatches 3: [ OK ] ReplaceAllTest.HandlesNoMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMatchesAtEnds 3: [ OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMultipleMatches 3: [ OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesWordBoundaries 3: [ OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesPossibleRecursiveMatches 3: [ OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms) 3: [----------] 6 tests from ReplaceAllTest (0 ms total) 3: 3: [----------] 10 tests from TextLineWrapperTest 3: [ RUN ] TextLineWrapperTest.HandlesEmptyStrings 3: [ OK ] TextLineWrapperTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingWhitespace 3: [ OK ] TextLineWrapperTest.HandlesTrailingWhitespace (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 3: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectly 3: [ OK ] TextLineWrapperTest.WrapsCorrectly (1 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndent 3: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 3: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 3: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 3: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) 3: [----------] 10 tests from TextLineWrapperTest (2 ms total) 3: 3: [----------] 6 tests from TextWriterTest 3: [ RUN ] TextWriterTest.WritesLines 3: [ OK ] TextWriterTest.WritesLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInParts 3: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 3: [ RUN ] TextWriterTest.WritesWrappedLines 3: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 3: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 3: [ RUN ] TextWriterTest.TracksNewlines 3: [ OK ] TextWriterTest.TracksNewlines (0 ms) 3: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 3: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) 3: [----------] 6 tests from TextWriterTest (0 ms total) 3: 3: [----------] 1 test from TypeTraitsTest 3: [ RUN ] TypeTraitsTest.IsIntegralConstant 3: [ OK ] TypeTraitsTest.IsIntegralConstant (0 ms) 3: [----------] 1 test from TypeTraitsTest (0 ms total) 3: 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitBit/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Union/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Union/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.ToHex/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.ToHex/0 (0 ms) 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 (0 ms total) 3: 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 (0 ms total) 3: 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 (0 ms total) 3: 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 (3 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 (0 ms) 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest (3 ms total) 3: 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (0 ms) 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 3: 3: [----------] Global test environment tear-down 3: [==========] 346 tests from 56 test cases ran. (11 ms total) 3: [ PASSED ] 346 tests. 3/31 Test #3: UtilityUnitTests ................. Passed 0.31 sec test 4 Start 4: UtilityMpiUnitTests 4: Test command: /usr/bin/mpiexec.openmpi "-np" "4" "-host" "localhost" "/<>/build/openmpi/bin/utility-mpi-test" "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/UtilityMpiUnitTests.xml" 4: Test timeout computed to be: 30 4: [==========] Running 2 tests from 1 test case. 4: [----------] Global test environment set-up. 4: [----------] 2 tests from PhysicalNodeCommunicatorTest 4: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 4: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (15 ms) 4: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 4: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (52 ms) 4: [----------] 2 tests from PhysicalNodeCommunicatorTest (71 ms total) 4: 4: [----------] Global test environment tear-down 4: [==========] 2 tests from 1 test case ran. (71 ms total) 4: [ PASSED ] 2 tests. 4/31 Test #4: UtilityMpiUnitTests .............. Passed 0.39 sec test 5 Start 5: MdlibUnitTest 5: Test command: /<>/build/openmpi/bin/mdlib-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/MdlibUnitTest.xml" 5: Test timeout computed to be: 30 5: [==========] Running 149 tests from 11 test cases. 5: [----------] Global test environment set-up. 5: [----------] 1 test from VerletBufferConstraintTest 5: [ RUN ] VerletBufferConstraintTest.EqualMasses 5: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) 5: [----------] 1 test from VerletBufferConstraintTest (0 ms total) 5: 5: [----------] 2 tests from PrEbinTest 5: [ RUN ] PrEbinTest.HandlesAverages 5: [ OK ] PrEbinTest.HandlesAverages (1 ms) 5: [ RUN ] PrEbinTest.HandlesEmptyAverages 5: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) 5: [----------] 2 tests from PrEbinTest (1 ms total) 5: 5: [----------] 4 tests from ShakeTest 5: [ RUN ] ShakeTest.ConstrainsOneBond 5: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 5: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 5: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 5: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 5: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) 5: [----------] 4 tests from ShakeTest (0 ms total) 5: 5: [----------] 1 test from NullSignalTest 5: [ RUN ] NullSignalTest.NullSignallerWorks 5: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) 5: [----------] 1 test from NullSignalTest (0 ms total) 5: 5: [----------] 7 tests from SignalTest 5: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace 5: [ OK ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace (0 ms) 5: [----------] 7 tests from SignalTest (0 ms total) 5: 5: [----------] 9 tests from UpdateGroups 5: [ RUN ] UpdateGroups.ethaneUA 5: [ OK ] UpdateGroups.ethaneUA (0 ms) 5: [ RUN ] UpdateGroups.methane 5: [ OK ] UpdateGroups.methane (0 ms) 5: [ RUN ] UpdateGroups.ethane 5: [ OK ] UpdateGroups.ethane (1 ms) 5: [ RUN ] UpdateGroups.butaneUA 5: [ OK ] UpdateGroups.butaneUA (0 ms) 5: [ RUN ] UpdateGroups.waterThreeSite 5: [ OK ] UpdateGroups.waterThreeSite (0 ms) 5: [ RUN ] UpdateGroups.waterFourSite 5: [ OK ] UpdateGroups.waterFourSite (0 ms) 5: [ RUN ] UpdateGroups.fourAtomsWithSettle 5: [ OK ] UpdateGroups.fourAtomsWithSettle (0 ms) 5: [ RUN ] UpdateGroups.waterFlexAngle 5: [ OK ] UpdateGroups.waterFlexAngle (0 ms) 5: [ RUN ] UpdateGroups.twoMoltypes 5: [ OK ] UpdateGroups.twoMoltypes (0 ms) 5: [----------] 9 tests from UpdateGroups (1 ms total) 5: 5: [----------] 1 test from UpdateGroupsCog 5: [ RUN ] UpdateGroupsCog.ComputesCogs 5: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) 5: [----------] 1 test from UpdateGroupsCog (0 ms total) 5: 5: [----------] 84 tests from WithParameters/ConstraintsTest 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/0 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/1 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/2 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/3 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 (0 ms) 5: [----------] 84 tests from WithParameters/ConstraintsTest (2 ms total) 5: 5: [----------] 11 tests from WithParameters/EnergyOutputTest 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 5: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file 5: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (6 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 5: Opened /<>/build/openmpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (2 ms) 5: [----------] 11 tests from WithParameters/EnergyOutputTest (24 ms total) 5: 5: [----------] 16 tests from WithParameters/LeapFrogTest 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (4 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (2 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (2 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (2 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) 5: [----------] 16 tests from WithParameters/LeapFrogTest (19 ms total) 5: 5: [----------] 13 tests from WithParameters/SettleTest 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) 5: [----------] 13 tests from WithParameters/SettleTest (7 ms total) 5: 5: [----------] Global test environment tear-down 5: [==========] 149 tests from 11 test cases ran. (54 ms total) 5: [ PASSED ] 149 tests. 5/31 Test #5: MdlibUnitTest .................... Passed 0.35 sec test 6 Start 6: AppliedForcesUnitTest 6: Test command: /<>/build/openmpi/bin/applied_forces-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/AppliedForcesUnitTest.xml" 6: Test timeout computed to be: 30 6: [==========] Running 20 tests from 4 test cases. 6: [----------] Global test environment set-up. 6: [----------] 2 tests from DensityFittingTest 6: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 6: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 6: [ RUN ] DensityFittingTest.SingleAtom 6: [ OK ] DensityFittingTest.SingleAtom (0 ms) 6: [----------] 2 tests from DensityFittingTest (0 ms total) 6: 6: [----------] 8 tests from DensityFittingOptionsTest 6: [ RUN ] DensityFittingOptionsTest.DefaultParameters 6: [ OK ] DensityFittingOptionsTest.DefaultParameters (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OptionSetsActive 6: [ OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive 6: [ OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 6: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (1 ms) 6: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup 6: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 6: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 6: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 6: [ RUN ] DensityFittingOptionsTest.KvtToInternal 6: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 6: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 6: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) 6: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 6: 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest 6: [ RUN ] DensityFittingAmplitudeLookupTest.Unity 6: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 6: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Masses 6: [ OK ] DensityFittingAmplitudeLookupTest.Masses (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyConstruct (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest (0 ms total) 6: 6: [----------] 3 tests from ElectricFieldTest 6: [ RUN ] ElectricFieldTest.Static 6: [ OK ] ElectricFieldTest.Static (0 ms) 6: [ RUN ] ElectricFieldTest.Oscillating 6: [ OK ] ElectricFieldTest.Oscillating (0 ms) 6: [ RUN ] ElectricFieldTest.Pulsed 6: [ OK ] ElectricFieldTest.Pulsed (0 ms) 6: [----------] 3 tests from ElectricFieldTest (0 ms total) 6: 6: [----------] Global test environment tear-down 6: [==========] 20 tests from 4 test cases ran. (1 ms total) 6: [ PASSED ] 20 tests. 6/31 Test #6: AppliedForcesUnitTest ............ Passed 0.30 sec test 7 Start 7: ListedForcesTest 7: Test command: /<>/build/openmpi/bin/listed_forces-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/ListedForcesTest.xml" 7: Test timeout computed to be: 30 7: [==========] Running 315 tests from 5 test cases. 7: [----------] Global test environment set-up. 7: [----------] 72 tests from Bond/ListedForcesTest 7: [ RUN ] Bond/ListedForcesTest.Ifunc/0 7: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/1 7: [ OK ] Bond/ListedForcesTest.Ifunc/1 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/2 7: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/3 7: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/4 7: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/5 7: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/6 7: [ OK ] Bond/ListedForcesTest.Ifunc/6 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/7 7: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/8 7: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/9 7: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/10 7: [ OK ] Bond/ListedForcesTest.Ifunc/10 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/11 7: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/12 7: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/13 7: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/14 7: [ OK ] Bond/ListedForcesTest.Ifunc/14 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/15 7: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/16 7: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/17 7: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/18 7: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/19 7: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/20 7: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/21 7: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/22 7: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/23 7: [ OK ] Bond/ListedForcesTest.Ifunc/23 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/24 7: [ OK ] Bond/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/25 7: [ OK ] Bond/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/26 7: [ OK ] Bond/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/27 7: [ OK ] Bond/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/28 7: [ OK ] Bond/ListedForcesTest.Ifunc/28 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/29 7: [ OK ] Bond/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/30 7: [ OK ] Bond/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/31 7: [ OK ] Bond/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/32 7: [ OK ] Bond/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/33 7: [ OK ] Bond/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/34 7: [ OK ] Bond/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/35 7: [ OK ] Bond/ListedForcesTest.Ifunc/35 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/36 7: [ OK ] Bond/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/37 7: [ OK ] Bond/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/38 7: [ OK ] Bond/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/39 7: [ OK ] Bond/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/40 7: [ OK ] Bond/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/41 7: [ OK ] Bond/ListedForcesTest.Ifunc/41 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/42 7: [ OK ] Bond/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/43 7: [ OK ] Bond/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/44 7: [ OK ] Bond/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/45 7: [ OK ] Bond/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/46 7: [ OK ] Bond/ListedForcesTest.Ifunc/46 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/47 7: [ OK ] Bond/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/48 7: [ OK ] Bond/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/49 7: [ OK ] Bond/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/50 7: [ OK ] Bond/ListedForcesTest.Ifunc/50 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/51 7: [ OK ] Bond/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/52 7: [ OK ] Bond/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/53 7: [ OK ] Bond/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/54 7: [ OK ] Bond/ListedForcesTest.Ifunc/54 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/55 7: [ OK ] Bond/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/56 7: [ OK ] Bond/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/57 7: [ OK ] Bond/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/58 7: [ OK ] Bond/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/59 7: [ OK ] Bond/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/60 7: [ OK ] Bond/ListedForcesTest.Ifunc/60 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/61 7: [ OK ] Bond/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/62 7: [ OK ] Bond/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/63 7: [ OK ] Bond/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/64 7: [ OK ] Bond/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/65 7: [ OK ] Bond/ListedForcesTest.Ifunc/65 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/66 7: [ OK ] Bond/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/67 7: [ OK ] Bond/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/68 7: [ OK ] Bond/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/69 7: [ OK ] Bond/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/70 7: [ OK ] Bond/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/71 7: [ OK ] Bond/ListedForcesTest.Ifunc/71 (0 ms) 7: [----------] 72 tests from Bond/ListedForcesTest (16 ms total) 7: 7: [----------] 99 tests from Angle/ListedForcesTest 7: [ RUN ] Angle/ListedForcesTest.Ifunc/0 7: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/1 7: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/2 7: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/3 7: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/4 7: [ OK ] Angle/ListedForcesTest.Ifunc/4 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/5 7: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/6 7: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/7 7: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/8 7: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/9 7: [ OK ] Angle/ListedForcesTest.Ifunc/9 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/10 7: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/11 7: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/12 7: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/13 7: [ OK ] Angle/ListedForcesTest.Ifunc/13 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/14 7: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/15 7: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/16 7: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/17 7: [ OK ] Angle/ListedForcesTest.Ifunc/17 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/18 7: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/19 7: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/20 7: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/21 7: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/22 7: [ OK ] Angle/ListedForcesTest.Ifunc/22 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/23 7: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/24 7: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/25 7: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/26 7: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/27 7: [ OK ] Angle/ListedForcesTest.Ifunc/27 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/28 7: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/29 7: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/30 7: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/31 7: [ OK ] Angle/ListedForcesTest.Ifunc/31 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/32 7: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/33 7: [ OK ] Angle/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/34 7: [ OK ] Angle/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/35 7: [ OK ] Angle/ListedForcesTest.Ifunc/35 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/36 7: [ OK ] Angle/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/37 7: [ OK ] Angle/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/38 7: [ OK ] Angle/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/39 7: [ OK ] Angle/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/40 7: [ OK ] Angle/ListedForcesTest.Ifunc/40 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/41 7: [ OK ] Angle/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/42 7: [ OK ] Angle/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/43 7: [ OK ] Angle/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/44 7: [ OK ] Angle/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/45 7: [ OK ] Angle/ListedForcesTest.Ifunc/45 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/46 7: [ OK ] Angle/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/47 7: [ OK ] Angle/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/48 7: [ OK ] Angle/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/49 7: [ OK ] Angle/ListedForcesTest.Ifunc/49 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/50 7: [ OK ] Angle/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/51 7: [ OK ] Angle/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/52 7: [ OK ] Angle/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/53 7: [ OK ] Angle/ListedForcesTest.Ifunc/53 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/54 7: [ OK ] Angle/ListedForcesTest.Ifunc/54 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/55 7: [ OK ] Angle/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/56 7: [ OK ] Angle/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/57 7: [ OK ] Angle/ListedForcesTest.Ifunc/57 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/58 7: [ OK ] Angle/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/59 7: [ OK ] Angle/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/60 7: [ OK ] Angle/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/61 7: [ OK ] Angle/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/62 7: [ OK ] Angle/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/63 7: [ OK ] Angle/ListedForcesTest.Ifunc/63 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/64 7: [ OK ] Angle/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/65 7: [ OK ] Angle/ListedForcesTest.Ifunc/65 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/66 7: [ OK ] Angle/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/67 7: [ OK ] Angle/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/68 7: [ OK ] Angle/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/69 7: [ OK ] Angle/ListedForcesTest.Ifunc/69 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/70 7: [ OK ] Angle/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/71 7: [ OK ] Angle/ListedForcesTest.Ifunc/71 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/72 7: [ OK ] Angle/ListedForcesTest.Ifunc/72 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/73 7: [ OK ] Angle/ListedForcesTest.Ifunc/73 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/74 7: [ OK ] Angle/ListedForcesTest.Ifunc/74 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/75 7: [ OK ] Angle/ListedForcesTest.Ifunc/75 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/76 7: [ OK ] Angle/ListedForcesTest.Ifunc/76 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/77 7: [ OK ] Angle/ListedForcesTest.Ifunc/77 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/78 7: [ OK ] Angle/ListedForcesTest.Ifunc/78 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/79 7: [ OK ] Angle/ListedForcesTest.Ifunc/79 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/80 7: [ OK ] Angle/ListedForcesTest.Ifunc/80 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/81 7: [ OK ] Angle/ListedForcesTest.Ifunc/81 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/82 7: [ OK ] Angle/ListedForcesTest.Ifunc/82 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/83 7: [ OK ] Angle/ListedForcesTest.Ifunc/83 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/84 7: [ OK ] Angle/ListedForcesTest.Ifunc/84 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/85 7: [ OK ] Angle/ListedForcesTest.Ifunc/85 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/86 7: [ OK ] Angle/ListedForcesTest.Ifunc/86 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/87 7: [ OK ] Angle/ListedForcesTest.Ifunc/87 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/88 7: [ OK ] Angle/ListedForcesTest.Ifunc/88 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/89 7: [ OK ] Angle/ListedForcesTest.Ifunc/89 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/90 7: [ OK ] Angle/ListedForcesTest.Ifunc/90 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/91 7: [ OK ] Angle/ListedForcesTest.Ifunc/91 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/92 7: [ OK ] Angle/ListedForcesTest.Ifunc/92 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/93 7: [ OK ] Angle/ListedForcesTest.Ifunc/93 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/94 7: [ OK ] Angle/ListedForcesTest.Ifunc/94 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/95 7: [ OK ] Angle/ListedForcesTest.Ifunc/95 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/96 7: [ OK ] Angle/ListedForcesTest.Ifunc/96 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/97 7: [ OK ] Angle/ListedForcesTest.Ifunc/97 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/98 7: [ OK ] Angle/ListedForcesTest.Ifunc/98 (0 ms) 7: [----------] 99 tests from Angle/ListedForcesTest (21 ms total) 7: 7: [----------] 54 tests from Dihedral/ListedForcesTest 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/18 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/19 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/20 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/20 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/21 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/22 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/23 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/24 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/25 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/26 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/27 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/28 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/29 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/30 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/30 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/31 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/32 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/33 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/34 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/34 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/35 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/36 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/37 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/37 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/38 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/39 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/40 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/41 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/42 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/43 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/44 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/45 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/46 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/47 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/48 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/49 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/50 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/51 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/51 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/52 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/53 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Dihedral/ListedForcesTest (12 ms total) 7: 7: [----------] 36 tests from Polarize/ListedForcesTest 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 7: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 7: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 7: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 7: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 7: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 7: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 7: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 7: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 7: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 7: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 7: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 7: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/12 7: [ OK ] Polarize/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/13 7: [ OK ] Polarize/ListedForcesTest.Ifunc/13 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/14 7: [ OK ] Polarize/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/15 7: [ OK ] Polarize/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/16 7: [ OK ] Polarize/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/17 7: [ OK ] Polarize/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/18 7: [ OK ] Polarize/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/19 7: [ OK ] Polarize/ListedForcesTest.Ifunc/19 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/20 7: [ OK ] Polarize/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/21 7: [ OK ] Polarize/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/22 7: [ OK ] Polarize/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/23 7: [ OK ] Polarize/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/24 7: [ OK ] Polarize/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/25 7: [ OK ] Polarize/ListedForcesTest.Ifunc/25 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/26 7: [ OK ] Polarize/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/27 7: [ OK ] Polarize/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/28 7: [ OK ] Polarize/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/29 7: [ OK ] Polarize/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/30 7: [ OK ] Polarize/ListedForcesTest.Ifunc/30 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/31 7: [ OK ] Polarize/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/32 7: [ OK ] Polarize/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/33 7: [ OK ] Polarize/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/34 7: [ OK ] Polarize/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/35 7: [ OK ] Polarize/ListedForcesTest.Ifunc/35 (1 ms) 7: [----------] 36 tests from Polarize/ListedForcesTest (7 ms total) 7: 7: [----------] 54 tests from Restraints/ListedForcesTest 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 7: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 7: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 7: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 7: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 7: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 7: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 7: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 7: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 7: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 7: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 7: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 7: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 7: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 7: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 7: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 7: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 7: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 7: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/18 7: [ OK ] Restraints/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/19 7: [ OK ] Restraints/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/20 7: [ OK ] Restraints/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/21 7: [ OK ] Restraints/ListedForcesTest.Ifunc/21 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/22 7: [ OK ] Restraints/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/23 7: [ OK ] Restraints/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/24 7: [ OK ] Restraints/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/25 7: [ OK ] Restraints/ListedForcesTest.Ifunc/25 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/26 7: [ OK ] Restraints/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/27 7: [ OK ] Restraints/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/28 7: [ OK ] Restraints/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/29 7: [ OK ] Restraints/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/30 7: [ OK ] Restraints/ListedForcesTest.Ifunc/30 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/31 7: [ OK ] Restraints/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/32 7: [ OK ] Restraints/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/33 7: [ OK ] Restraints/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/34 7: [ OK ] Restraints/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/35 7: [ OK ] Restraints/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/36 7: [ OK ] Restraints/ListedForcesTest.Ifunc/36 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/37 7: [ OK ] Restraints/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/38 7: [ OK ] Restraints/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/39 7: [ OK ] Restraints/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/40 7: [ OK ] Restraints/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/41 7: [ OK ] Restraints/ListedForcesTest.Ifunc/41 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/42 7: [ OK ] Restraints/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/43 7: [ OK ] Restraints/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/44 7: [ OK ] Restraints/ListedForcesTest.Ifunc/44 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/45 7: [ OK ] Restraints/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/46 7: [ OK ] Restraints/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/47 7: [ OK ] Restraints/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/48 7: [ OK ] Restraints/ListedForcesTest.Ifunc/48 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/49 7: [ OK ] Restraints/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/50 7: [ OK ] Restraints/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/51 7: [ OK ] Restraints/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/52 7: [ OK ] Restraints/ListedForcesTest.Ifunc/52 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/53 7: [ OK ] Restraints/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Restraints/ListedForcesTest (12 ms total) 7: 7: [----------] Global test environment tear-down 7: [==========] 315 tests from 5 test cases ran. (68 ms total) 7: [ PASSED ] 315 tests. 7/31 Test #7: ListedForcesTest ................. Passed 0.38 sec test 8 Start 8: CommandLineUnitTests 8: Test command: /<>/build/openmpi/bin/commandline-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/CommandLineUnitTests.xml" 8: Test timeout computed to be: 30 8: [==========] Running 59 tests from 7 test cases. 8: [----------] Global test environment set-up. 8: [----------] 3 tests from CommandLineHelpModuleTest 8: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 8: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms) 8: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 8: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 8: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 8: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) 8: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) 8: 8: [----------] 7 tests from CommandLineHelpWriterTest 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 8: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (1 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 8: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (1 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 8: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) 8: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total) 8: 8: [----------] 6 tests from CommandLineModuleManagerTest 8: [ RUN ] CommandLineModuleManagerTest.RunsModule 8: [ OK ] CommandLineModuleManagerTest.RunsModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 8: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (1 ms) 8: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total) 8: 8: [----------] 13 tests from CommandLineParserTest 8: [ RUN ] CommandLineParserTest.HandlesSingleValues 8: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument 8: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 8: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesString 8: [ OK ] CommandLineParserTest.HandlesString (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues 8: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 8: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers 8: [ OK ] CommandLineParserTest.HandlesOptionsStartingWithNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesSkipUnknown 8: [ OK ] CommandLineParserTest.HandlesSkipUnknown (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsPositionalArgumentsByDefault 8: [ OK ] CommandLineParserTest.RejectsPositionalArgumentsByDefault (0 ms) 8: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 8: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 8: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 8: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) 8: [----------] 13 tests from CommandLineParserTest (0 ms total) 8: 8: [----------] 6 tests from CommandLineProgramContextTest 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromPath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) 8: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 8: 8: [----------] 3 tests from OutputNamesTest 8: [ RUN ] OutputNamesTest.CanBeSuffixed 8: [ OK ] OutputNamesTest.CanBeSuffixed (0 ms) 8: [ RUN ] OutputNamesTest.HasSuffixFromNoAppend 8: [ OK ] OutputNamesTest.HasSuffixFromNoAppend (0 ms) 8: [ RUN ] OutputNamesTest.CanHavePartNumberAdded 8: [ OK ] OutputNamesTest.CanHavePartNumberAdded (0 ms) 8: [----------] 3 tests from OutputNamesTest (0 ms total) 8: 8: [----------] 21 tests from ParseCommonArgsTest 8: [ RUN ] ParseCommonArgsTest.ParsesIntegerArgs 8: [ OK ] ParseCommonArgsTest.ParsesIntegerArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesInt64Args 8: [ OK ] ParseCommonArgsTest.ParsesInt64Args (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesRealArgs 8: [ OK ] ParseCommonArgsTest.ParsesRealArgs (1 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesStringArgs 8: [ OK ] ParseCommonArgsTest.ParsesStringArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 8: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 8: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesEnumArgs 8: [ OK ] ParseCommonArgsTest.ParsesEnumArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgs 8: [ OK ] ParseCommonArgsTest.ParsesFileArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaults 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension 8: [ OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 8: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles 8: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 8: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 8: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 8: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) 8: [----------] 21 tests from ParseCommonArgsTest (2 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 59 tests from 7 test cases ran. (7 ms total) 8: [ PASSED ] 59 tests. 8/31 Test #8: CommandLineUnitTests ............. Passed 0.31 sec test 9 Start 9: DomDecTests 9: Test command: /<>/build/openmpi/bin/domdec-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/DomDecTests.xml" 9: Test timeout computed to be: 30 9: [==========] Running 9 tests from 2 test cases. 9: [----------] Global test environment set-up. 9: [----------] 7 tests from HashedMap 9: [ RUN ] HashedMap.InsertsFinds 9: [ OK ] HashedMap.InsertsFinds (0 ms) 9: [ RUN ] HashedMap.NegativeKeysWork 9: [ OK ] HashedMap.NegativeKeysWork (0 ms) 9: [ RUN ] HashedMap.InsertsErases 9: [ OK ] HashedMap.InsertsErases (0 ms) 9: [ RUN ] HashedMap.InsertsOrAssigns 9: [ OK ] HashedMap.InsertsOrAssigns (0 ms) 9: [ RUN ] HashedMap.Clears 9: [ OK ] HashedMap.Clears (0 ms) 9: [ RUN ] HashedMap.LinkedEntries 9: [ OK ] HashedMap.LinkedEntries (0 ms) 9: [ RUN ] HashedMap.ResizesTable 9: [ OK ] HashedMap.ResizesTable (0 ms) 9: [----------] 7 tests from HashedMap (0 ms total) 9: 9: [----------] 2 tests from LocalAtomSetManager 9: [ RUN ] LocalAtomSetManager.CanAddEmptyLocalAtomSet 9: [ OK ] LocalAtomSetManager.CanAddEmptyLocalAtomSet (0 ms) 9: [ RUN ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices 9: [ OK ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices (0 ms) 9: [----------] 2 tests from LocalAtomSetManager (0 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 9 tests from 2 test cases ran. (0 ms total) 9: [ PASSED ] 9 tests. 9/31 Test #9: DomDecTests ...................... Passed 0.29 sec test 10 Start 10: EwaldUnitTests 10: Test command: /<>/build/openmpi/bin/ewald-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/EwaldUnitTests.xml" 10: Test timeout computed to be: 30 10: [==========] Running 257 tests from 10 test cases. 10: [----------] Global test environment set-up. 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (4 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (4 ms total) 10: 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (31 ms total) 10: 10: [----------] 144 tests from SaneInput/PmeGatherTest 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/9 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/11 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/15 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/16 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/16 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/17 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/17 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/18 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/18 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/19 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/19 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/20 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/20 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/21 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/21 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/22 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/22 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/23 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/23 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/24 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/24 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/25 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/25 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/26 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/26 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/27 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/27 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/28 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/28 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/29 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/29 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/30 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/30 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/31 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/31 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/32 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/32 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/33 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/33 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/34 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/34 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/35 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/35 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/36 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/36 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/37 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/37 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/38 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/38 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/39 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/39 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/40 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/40 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/41 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/41 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/42 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/42 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/43 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/43 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/44 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/44 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/45 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/45 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/46 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/46 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/47 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/47 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/48 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/48 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/49 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/49 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/50 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/50 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/51 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/51 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/52 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/52 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/53 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/53 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/54 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/54 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/55 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/55 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/56 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/56 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/57 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/57 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/58 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/58 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/59 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/59 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/60 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/60 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/61 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/61 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/62 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/62 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/63 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/63 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/64 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/64 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/65 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/65 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/66 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/66 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/67 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/67 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/68 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/68 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/69 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/69 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/70 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/70 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/71 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/71 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/72 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/72 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/73 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/73 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/74 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/74 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/75 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/75 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/76 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/76 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/77 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/77 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/78 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/78 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/79 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/79 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/80 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/80 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/81 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/81 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/82 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/82 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/83 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/83 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/84 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/84 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/85 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/85 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/86 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/86 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/87 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/87 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/88 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/88 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/89 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/89 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/90 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/90 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/91 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/91 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/92 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/92 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/93 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/93 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/94 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/94 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/95 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/95 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/96 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/96 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/97 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/97 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/98 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/98 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/99 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/99 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/100 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/100 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/101 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/101 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/102 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/102 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/103 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/103 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/104 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/104 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/105 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/105 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/106 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/106 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/107 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/107 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/108 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/108 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/109 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/109 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/110 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/110 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/111 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/111 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/112 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/112 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/113 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/113 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/114 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/114 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/115 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/115 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/116 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/116 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/117 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/117 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/118 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/118 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/119 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/119 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/120 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/120 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/121 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/121 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/122 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/122 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/123 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/123 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/124 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/124 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/125 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/125 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/126 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/126 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/127 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/127 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/128 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/128 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/129 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/129 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/130 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/130 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/131 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/131 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/132 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/132 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/133 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/133 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/134 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/134 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/135 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/135 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/136 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/136 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/137 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/137 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/138 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/138 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/139 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/139 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/140 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/140 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/141 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/141 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/142 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/142 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/143 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/143 (1 ms) 10: [----------] 144 tests from SaneInput/PmeGatherTest (58 ms total) 10: 10: [----------] 16 tests from SaneInput/PmeSolveTest 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/12 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/13 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/14 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/15 (0 ms) 10: [----------] 16 tests from SaneInput/PmeSolveTest (12 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest (5 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest (7 ms total) 10: 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 (1 ms) 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest (10 ms total) 10: 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 (1 ms) 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest (11 ms total) 10: 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 (2 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 (1 ms) 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest (12 ms total) 10: 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 (4 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 (4 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 (3 ms) 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest (34 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 257 tests from 10 test cases ran. (190 ms total) 10: [ PASSED ] 257 tests. 10/31 Test #10: EwaldUnitTests ................... Passed 0.49 sec test 11 Start 11: FFTUnitTests 11: Test command: /<>/build/openmpi/bin/fft-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/FFTUnitTests.xml" 11: Test timeout computed to be: 30 11: [==========] Running 14 tests from 4 test cases. 11: [----------] Global test environment set-up. 11: [----------] 2 tests from ManyFFTTest 11: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) 11: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (15 ms) 11: [----------] 2 tests from ManyFFTTest (21 ms total) 11: 11: [----------] 1 test from FFTTest 11: [ RUN ] FFTTest.Real2DLength18_15Test 11: [ OK ] FFTTest.Real2DLength18_15Test (4 ms) 11: [----------] 1 test from FFTTest (4 ms total) 11: 11: [----------] 1 test from FFFTest3D 11: [ RUN ] FFFTest3D.Real5_6_9 11: [ OK ] FFFTest3D.Real5_6_9 (1 ms) 11: [----------] 1 test from FFFTest3D (1 ms total) 11: 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (3 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (9 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (12 ms) 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (29 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 14 tests from 4 test cases ran. (57 ms total) 11: [ PASSED ] 14 tests. 11/31 Test #11: FFTUnitTests ..................... Passed 0.35 sec test 12 Start 12: GpuUtilsUnitTests 12: Test command: /<>/build/openmpi/bin/gpu_utils-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/GpuUtilsUnitTests.xml" 12: Test timeout computed to be: 30 12: [==========] Running 62 tests from 20 test cases. 12: [----------] Global test environment set-up. 12: [----------] 2 tests from ClfftInitializer 12: [ RUN ] ClfftInitializer.SingleInitializationWorks 12: [ OK ] ClfftInitializer.SingleInitializationWorks (0 ms) 12: [ RUN ] ClfftInitializer.TwoInitializationsWork 12: [ OK ] ClfftInitializer.TwoInitializationsWork (0 ms) 12: [----------] 2 tests from ClfftInitializer (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/0, where TypeParam = int 12: [ RUN ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/0.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/0.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/0 (1 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/1, where TypeParam = float 12: [ RUN ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/1.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/1.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/2.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/2.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/2 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/3.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/3.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/3 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/0 (1 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/1, where TypeParam = float 12: [ RUN ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/1 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMem/0.CreateVector 12: [ OK ] HostAllocatorTestNoMem/0.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/0.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/0.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Swap 12: [ OK ] HostAllocatorTestNoMem/0.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Comparison 12: [ OK ] HostAllocatorTestNoMem/0.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/0 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/1, where TypeParam = float 12: [ RUN ] HostAllocatorTestNoMem/1.CreateVector 12: [ OK ] HostAllocatorTestNoMem/1.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/1.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/1.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Swap 12: [ OK ] HostAllocatorTestNoMem/1.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Comparison 12: [ OK ] HostAllocatorTestNoMem/1.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/1 (1 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMem/2.CreateVector 12: [ OK ] HostAllocatorTestNoMem/2.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/2.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/2.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Swap 12: [ OK ] HostAllocatorTestNoMem/2.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Comparison 12: [ OK ] HostAllocatorTestNoMem/2.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTestNoMem/3.CreateVector 12: [ OK ] HostAllocatorTestNoMem/3.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/3.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/3.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Swap 12: [ OK ] HostAllocatorTestNoMem/3.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Comparison 12: [ OK ] HostAllocatorTestNoMem/3.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/3 (1 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1, where TypeParam = float 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2 (1 ms total) 12: 12: [----------] 1 test from HostAllocatorUntypedTest 12: [ RUN ] HostAllocatorUntypedTest.Comparison 12: [ OK ] HostAllocatorUntypedTest.Comparison (0 ms) 12: [----------] 1 test from HostAllocatorUntypedTest (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.Move 12: [ OK ] AllocatorTest/0.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/0 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.Move 12: [ OK ] AllocatorTest/1.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/1 (1 ms total) 12: 12: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 12: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.Move 12: [ OK ] AllocatorTest/2.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/2 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.Move 12: [ OK ] AllocatorTest/3.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/3 (0 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 62 tests from 20 test cases ran. (8 ms total) 12: [ PASSED ] 62 tests. 12/31 Test #12: GpuUtilsUnitTests ................ Passed 0.30 sec test 13 Start 13: HardwareUnitTests 13: Test command: /<>/build/openmpi/bin/hardware-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/HardwareUnitTests.xml" 13: Test timeout computed to be: 30 13: [==========] Running 4 tests from 1 test case. 13: [----------] Global test environment set-up. 13: [----------] 4 tests from HardwareTopologyTest 13: [ RUN ] HardwareTopologyTest.Execute 13: [ OK ] HardwareTopologyTest.Execute (5 ms) 13: [ RUN ] HardwareTopologyTest.HwlocExecute 13: [ OK ] HardwareTopologyTest.HwlocExecute (4 ms) 13: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 13: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (4 ms) 13: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 13: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (3 ms) 13: [----------] 4 tests from HardwareTopologyTest (16 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 4 tests from 1 test case ran. (17 ms total) 13: [ PASSED ] 4 tests. 13/31 Test #13: HardwareUnitTests ................ Passed 0.31 sec test 14 Start 14: MathUnitTests 14: Test command: /<>/build/openmpi/bin/math-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/MathUnitTests.xml" 14: Test timeout computed to be: 30 14: [==========] Running 204 tests from 29 test cases. 14: [----------] Global test environment set-up. 14: [----------] 1 test from EmptyArrayRefWithPaddingTest 14: [ RUN ] EmptyArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest 14: [ RUN ] EmptyConstArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyConstArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/1 (1 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/2, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/2 (0 ms total) 14: 14: [----------] 8 tests from TranslateAndScaleTest 14: [ RUN ] TranslateAndScaleTest.identityTransformation 14: [ OK ] TranslateAndScaleTest.identityTransformation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationWithIdentityScaling 14: [ OK ] TranslateAndScaleTest.translationWithIdentityScaling (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingWithZeroTranslation 14: [ OK ] TranslateAndScaleTest.scalingWithZeroTranslation (1 ms) 14: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivial 14: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingIdentity 14: [ OK ] TranslateAndScaleTest.scalingIdentity (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 14: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseNoZero 14: [ OK ] TranslateAndScaleTest.scalingInverseNoZero (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero 14: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 14: [----------] 8 tests from TranslateAndScaleTest (1 ms total) 14: 14: [----------] 12 tests from DensitySimilarityTest 14: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero 14: [ OK ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (1 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (15 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (1 ms) 14: [----------] 12 tests from DensitySimilarityTest (45 ms total) 14: 14: [----------] 6 tests from StructureSimilarityTest 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRho 14: [ OK ] StructureSimilarityTest.YieldsCorrectRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) 14: [----------] 6 tests from StructureSimilarityTest (1 ms total) 14: 14: [----------] 8 tests from ExponentialMovingAverage 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (0 ms) 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 14: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue 14: [ OK ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.YieldsCorrectValue 14: [ OK ] ExponentialMovingAverage.YieldsCorrectValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.SetAverageCorrectly 14: [ OK ] ExponentialMovingAverage.SetAverageCorrectly (0 ms) 14: [ RUN ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing 14: [ OK ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing (0 ms) 14: [ RUN ] ExponentialMovingAverage.InverseLagTimeCorrect 14: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 14: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 14: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (0 ms) 14: [----------] 8 tests from ExponentialMovingAverage (1 ms total) 14: 14: [----------] 21 tests from FunctionTest 14: [ RUN ] FunctionTest.StaticLog2 14: [ OK ] FunctionTest.StaticLog2 (0 ms) 14: [ RUN ] FunctionTest.Log2I32Bit 14: [ OK ] FunctionTest.Log2I32Bit (0 ms) 14: [ RUN ] FunctionTest.Log2I64Bit 14: [ OK ] FunctionTest.Log2I64Bit (0 ms) 14: [ RUN ] FunctionTest.GreatestCommonDivisor 14: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 14: [ RUN ] FunctionTest.InvsqrtFloat 14: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvsqrtDouble 14: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvsqrtInteger 14: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 14: [ RUN ] FunctionTest.InvcbrtFloat 14: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvcbrtDouble 14: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvcbrtInteger 14: [ OK ] FunctionTest.InvcbrtInteger (1 ms) 14: [ RUN ] FunctionTest.SixthrootFloat 14: [ OK ] FunctionTest.SixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.SixthrootDouble 14: [ OK ] FunctionTest.SixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.SixthrootInteger 14: [ OK ] FunctionTest.SixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootFloat 14: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootDouble 14: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootInteger 14: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.Powers 14: [ OK ] FunctionTest.Powers (0 ms) 14: [ RUN ] FunctionTest.ErfInvFloat 14: [ OK ] FunctionTest.ErfInvFloat (0 ms) 14: [ RUN ] FunctionTest.ErfInvDouble 14: [ OK ] FunctionTest.ErfInvDouble (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (1 ms) 14: [----------] 21 tests from FunctionTest (6 ms total) 14: 14: [----------] 4 tests from GaussianOn1DLattice 14: [ RUN ] GaussianOn1DLattice.sumsCloseToOne 14: [ OK ] GaussianOn1DLattice.sumsCloseToOne (0 ms) 14: [ RUN ] GaussianOn1DLattice.isCorrect 14: [ OK ] GaussianOn1DLattice.isCorrect (0 ms) 14: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 14: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 14: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 14: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) 14: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 14: 14: [----------] 9 tests from GaussTransformTest 14: [ RUN ] GaussTransformTest.isZeroUponConstruction 14: [ OK ] GaussTransformTest.isZeroUponConstruction (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss 14: [ OK ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAfterSettingZero 14: [ OK ] GaussTransformTest.isZeroAfterSettingZero (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinX 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinX (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinY 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinY (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinZ 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinZ (0 ms) 14: [ RUN ] GaussTransformTest.complementaryGaussAddToZero 14: [ OK ] GaussTransformTest.complementaryGaussAddToZero (0 ms) 14: [ RUN ] GaussTransformTest.centerGaussianInCubeHasExpectedValues 14: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 14: [ RUN ] GaussTransformTest.view 14: [ OK ] GaussTransformTest.view (0 ms) 14: [----------] 9 tests from GaussTransformTest (2 ms total) 14: 14: [----------] 3 tests from DensityFittingForce 14: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity 14: [ OK ] DensityFittingForce.isZeroWhenMatchingDensity (0 ms) 14: [ RUN ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections 14: [ OK ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections (0 ms) 14: [ RUN ] DensityFittingForce.pullsTowardsDerivative 14: [ OK ] DensityFittingForce.pullsTowardsDerivative (0 ms) 14: [----------] 3 tests from DensityFittingForce (0 ms total) 14: 14: [----------] 2 tests from InvertMatrixTest 14: [ RUN ] InvertMatrixTest.IdentityIsImpotent 14: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertMatrixTest.ComputesInverse 14: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) 14: [----------] 2 tests from InvertMatrixTest (0 ms total) 14: 14: [----------] 2 tests from InvertBoxMatrixTest 14: [ RUN ] InvertBoxMatrixTest.IdentityIsImpotent 14: [ OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertBoxMatrixTest.ComputesInverseInPlace 14: [ OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms) 14: [----------] 2 tests from InvertBoxMatrixTest (0 ms total) 14: 14: [----------] 15 tests from MatrixTest 14: [ RUN ] MatrixTest.canSetFromArray 14: [ OK ] MatrixTest.canSetFromArray (0 ms) 14: [ RUN ] MatrixTest.canSetStaticallyFromList 14: [ OK ] MatrixTest.canSetStaticallyFromList (0 ms) 14: [ RUN ] MatrixTest.canConstructAndFill 14: [ OK ] MatrixTest.canConstructAndFill (0 ms) 14: [ RUN ] MatrixTest.canSetValues 14: [ OK ] MatrixTest.canSetValues (0 ms) 14: [ RUN ] MatrixTest.canCopyAssign 14: [ OK ] MatrixTest.canCopyAssign (0 ms) 14: [ RUN ] MatrixTest.canSwap 14: [ OK ] MatrixTest.canSwap (0 ms) 14: [ RUN ] MatrixTest.staticMultiDimArrayExtent 14: [ OK ] MatrixTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MatrixTest.determinantWorks 14: [ OK ] MatrixTest.determinantWorks (0 ms) 14: [ RUN ] MatrixTest.noninvertableDeterminantIsZero 14: [ OK ] MatrixTest.noninvertableDeterminantIsZero (0 ms) 14: [ RUN ] MatrixTest.determinantOfDiagonalMatrix 14: [ OK ] MatrixTest.determinantOfDiagonalMatrix (0 ms) 14: [ RUN ] MatrixTest.traceWorks 14: [ OK ] MatrixTest.traceWorks (0 ms) 14: [ RUN ] MatrixTest.transposeWorks 14: [ OK ] MatrixTest.transposeWorks (0 ms) 14: [ RUN ] MatrixTest.transposeOfSymmetricMatrix 14: [ OK ] MatrixTest.transposeOfSymmetricMatrix (0 ms) 14: [ RUN ] MatrixTest.canCreateFromLegacyMatrix 14: [ OK ] MatrixTest.canCreateFromLegacyMatrix (0 ms) 14: [ RUN ] MatrixTest.canFillLegacyMatrix 14: [ OK ] MatrixTest.canFillLegacyMatrix (0 ms) 14: [----------] 15 tests from MatrixTest (1 ms total) 14: 14: [----------] 25 tests from MultiDimArrayTest 14: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic 14: [ OK ] MultiDimArrayTest.canConstructAndFillStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canConstructAndFillDynamic 14: [ OK ] MultiDimArrayTest.canConstructAndFillDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInStatic 14: [ OK ] MultiDimArrayTest.canSetValuesInStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInDynamic 14: [ OK ] MultiDimArrayTest.canSetValuesInDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructStatic 14: [ OK ] MultiDimArrayTest.canMoveConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructDynamic 14: [ OK ] MultiDimArrayTest.canMoveConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignStatic 14: [ OK ] MultiDimArrayTest.canMoveAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignDynamic 14: [ OK ] MultiDimArrayTest.canMoveAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructStatic 14: [ OK ] MultiDimArrayTest.canCopyConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructDynamic 14: [ OK ] MultiDimArrayTest.canCopyConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignStatic 14: [ OK ] MultiDimArrayTest.canCopyAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignDynamic 14: [ OK ] MultiDimArrayTest.canCopyAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapStatic 14: [ OK ] MultiDimArrayTest.canSwapStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapDynamic 14: [ OK ] MultiDimArrayTest.canSwapDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayFromArray 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayFromArray (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToView 14: [ OK ] MultiDimArrayTest.conversionToView (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToConstView 14: [ OK ] MultiDimArrayTest.conversionToConstView (0 ms) 14: [ RUN ] MultiDimArrayTest.viewBegin 14: [ OK ] MultiDimArrayTest.viewBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.viewEnd 14: [ OK ] MultiDimArrayTest.viewEnd (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstBegin 14: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstEnd 14: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) 14: [----------] 25 tests from MultiDimArrayTest (2 ms total) 14: 14: [----------] 4 tests from MultiDimArrayToMdSpanTest 14: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.convertsToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.constArrayToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.constArrayToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan (0 ms) 14: [----------] 4 tests from MultiDimArrayToMdSpanTest (1 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/0, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/0.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/0.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanCopyAssign 14: [ OK ] PaddedVectorTest/0.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanMoveAssign 14: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanSwap 14: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/0 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/1, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/1.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/1.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanCopyAssign 14: [ OK ] PaddedVectorTest/1.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanMoveAssign 14: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanSwap 14: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/1 (1 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/2, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/2.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/2.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanCopyAssign 14: [ OK ] PaddedVectorTest/2.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanMoveAssign 14: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanSwap 14: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/2 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/3.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/3.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanCopyAssign 14: [ OK ] PaddedVectorTest/3.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanMoveAssign 14: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanSwap 14: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/3 (1 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/4.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/4.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanCopyAssign 14: [ OK ] PaddedVectorTest/4.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanMoveAssign 14: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanSwap 14: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/4 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/5.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/5.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanCopyAssign 14: [ OK ] PaddedVectorTest/5.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanMoveAssign 14: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanSwap 14: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/5 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/6.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/6.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanCopyAssign 14: [ OK ] PaddedVectorTest/6.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanMoveAssign 14: [ OK ] PaddedVectorTest/6.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanSwap 14: [ OK ] PaddedVectorTest/6.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/6 (1 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/7, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/7.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/7.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanCopyAssign 14: [ OK ] PaddedVectorTest/7.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanMoveAssign 14: [ OK ] PaddedVectorTest/7.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanSwap 14: [ OK ] PaddedVectorTest/7.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/7 (1 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/8, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/8.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/8.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanCopyAssign 14: [ OK ] PaddedVectorTest/8.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanMoveAssign 14: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanSwap 14: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/8 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/9.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/9.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanCopyAssign 14: [ OK ] PaddedVectorTest/9.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanMoveAssign 14: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanSwap 14: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/9 (1 ms total) 14: 14: [----------] 37 tests from RVecTest 14: [ RUN ] RVecTest.CanBeStoredInVector 14: [ OK ] RVecTest.CanBeStoredInVector (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyFrom_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyTo_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAsMutable_rvec 14: [ OK ] RVecTest.WorksAsMutable_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Array 14: [ OK ] RVecTest.WorksAs_rvec_Array (0 ms) 14: [ RUN ] RVecTest.CanAddRVecToRvec 14: [ OK ] RVecTest.CanAddRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanAddAssignRVecToRvec 14: [ OK ] RVecTest.CanAddAssignRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractRVecFromRvec 14: [ OK ] RVecTest.CanSubtractRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractAssignRVecFromRvec 14: [ OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanDotProductRVecByRvec 14: [ OK ] RVecTest.CanDotProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanCrossProductRVecByRvec 14: [ OK ] RVecTest.CanCrossProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVecInplace 14: [ OK ] RVecTest.CanDivideRVecInplace (0 ms) 14: [ RUN ] RVecTest.CanScaleRVec 14: [ OK ] RVecTest.CanScaleRVec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVec 14: [ OK ] RVecTest.CanDivideRVec (0 ms) 14: [ RUN ] RVecTest.CanDoUnitvFromRVec 14: [ OK ] RVecTest.CanDoUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanSqLengthOfRVec 14: [ OK ] RVecTest.CanSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanLengthOfRVec 14: [ OK ] RVecTest.CanLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToRVec 14: [ OK ] RVecTest.CanCastToRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToDVec 14: [ OK ] RVecTest.CanCastToDVec (0 ms) 14: [ RUN ] RVecTest.CanLeftScalarMultiply 14: [ OK ] RVecTest.CanLeftScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanRightScalarMultiply 14: [ OK ] RVecTest.CanRightScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanGetUnitvFromRVec 14: [ OK ] RVecTest.CanGetUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanGetSqLengthOfRVec 14: [ OK ] RVecTest.CanGetSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanGetLengthOfRVec 14: [ OK ] RVecTest.CanGetLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoCrossProductOfRVec 14: [ OK ] RVecTest.CanDoCrossProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoDotProductOfRVec 14: [ OK ] RVecTest.CanDoDotProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanScaleByVector 14: [ OK ] RVecTest.CanScaleByVector (0 ms) 14: [ RUN ] RVecTest.asIVec 14: [ OK ] RVecTest.asIVec (0 ms) 14: [ RUN ] RVecTest.elementWiseMin 14: [ OK ] RVecTest.elementWiseMin (0 ms) 14: [ RUN ] RVecTest.elementWiseMax 14: [ OK ] RVecTest.elementWiseMax (0 ms) 14: [ RUN ] RVecTest.WorksAs_dvec_Reference 14: [ OK ] RVecTest.WorksAs_dvec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_ivec_Reference 14: [ OK ] RVecTest.WorksAs_ivec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Reference 14: [ OK ] RVecTest.WorksAs_rvec_Reference (0 ms) 14: [ RUN ] RVecTest.CopyConstructorWorks 14: [ OK ] RVecTest.CopyConstructorWorks (0 ms) 14: [ RUN ] RVecTest.CopyAssignmentWorks 14: [ OK ] RVecTest.CopyAssignmentWorks (0 ms) 14: [ RUN ] RVecTest.MoveConstructorWorks 14: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 14: [ RUN ] RVecTest.MoveAssignmentWorks 14: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) 14: [----------] 37 tests from RVecTest (4 ms total) 14: 14: [----------] Global test environment tear-down 14: [==========] 204 tests from 29 test cases ran. (74 ms total) 14: [ PASSED ] 204 tests. 14/31 Test #14: MathUnitTests .................... Passed 0.37 sec test 15 Start 15: MdrunUtilityUnitTests 15: Test command: /<>/build/openmpi/bin/mdrunutility-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/MdrunUtilityUnitTests.xml" 15: Test timeout computed to be: 30 15: [==========] Running 17 tests from 1 test case. 15: [----------] Global test environment set-up. 15: [----------] 17 tests from ThreadAffinityTest 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 15: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 15: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithUnknownHardware 15: [ OK ] ThreadAffinityTest.DoesNothingWithUnknownHardware (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooManyThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooManyThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeOffset 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeOffset (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeStride 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeStride (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithAuto 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (1 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 15: NOTE: Affinity setting failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 15: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 15: NOTE: Affinity setting for 1/2 threads failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (1 ms) 15: [----------] 17 tests from ThreadAffinityTest (3 ms total) 15: 15: [----------] Global test environment tear-down 15: [==========] 17 tests from 1 test case ran. (3 ms total) 15: [ PASSED ] 17 tests. 15/31 Test #15: MdrunUtilityUnitTests ............ Passed 0.29 sec test 16 Start 16: MdrunUtilityMpiUnitTests 16: Test command: /usr/bin/mpiexec.openmpi "-np" "4" "-host" "localhost" "/<>/build/openmpi/bin/mdrunutility-mpi-test" "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/MdrunUtilityMpiUnitTests.xml" 16: Test timeout computed to be: 30 16: [==========] Running 13 tests from 2 test cases. 16: [----------] Global test environment set-up. 16: [----------] 6 tests from ThreadAffinityMultiRankTest 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 16: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (67 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 16: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 16: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 16: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) 16: [----------] 6 tests from ThreadAffinityMultiRankTest (69 ms total) 16: 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (1 ms) 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (4 ms total) 16: 16: [----------] Global test environment tear-down 16: [==========] 13 tests from 2 test cases ran. (73 ms total) 16: [ PASSED ] 13 tests. 16/31 Test #16: MdrunUtilityMpiUnitTests ......... Passed 0.39 sec test 17 Start 17: MDSpanTests 17: Test command: /<>/build/openmpi/bin/mdspan-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/MDSpanTests.xml" 17: Test timeout computed to be: 30 17: [==========] Running 32 tests from 7 test cases. 17: [----------] Global test environment set-up. 17: [----------] 4 tests from BasicAccessorPolicy 17: [ RUN ] BasicAccessorPolicy.Decay 17: [ OK ] BasicAccessorPolicy.Decay (0 ms) 17: [ RUN ] BasicAccessorPolicy.Access 17: [ OK ] BasicAccessorPolicy.Access (0 ms) 17: [ RUN ] BasicAccessorPolicy.Offset 17: [ OK ] BasicAccessorPolicy.Offset (0 ms) 17: [ RUN ] BasicAccessorPolicy.CopyAccessor 17: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) 17: [----------] 4 tests from BasicAccessorPolicy (0 ms total) 17: 17: [----------] 4 tests from ExtentsTest 17: [ RUN ] ExtentsTest.Construction 17: [ OK ] ExtentsTest.Construction (0 ms) 17: [ RUN ] ExtentsTest.PurelyStatic 17: [ OK ] ExtentsTest.PurelyStatic (0 ms) 17: [ RUN ] ExtentsTest.RankNought 17: [ OK ] ExtentsTest.RankNought (0 ms) 17: [ RUN ] ExtentsTest.Assignment 17: [ OK ] ExtentsTest.Assignment (0 ms) 17: [----------] 4 tests from ExtentsTest (0 ms total) 17: 17: [----------] 8 tests from MdSpanExtension 17: [ RUN ] MdSpanExtension.SlicingAllStatic 17: [ OK ] MdSpanExtension.SlicingAllStatic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingDynamic 17: [ OK ] MdSpanExtension.SlicingDynamic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingAllStatic3D 17: [ OK ] MdSpanExtension.SlicingAllStatic3D (0 ms) 17: [ RUN ] MdSpanExtension.SlicingEqualsView3D 17: [ OK ] MdSpanExtension.SlicingEqualsView3D (0 ms) 17: [ RUN ] MdSpanExtension.additionWorks 17: [ OK ] MdSpanExtension.additionWorks (0 ms) 17: [ RUN ] MdSpanExtension.subtractionWorks 17: [ OK ] MdSpanExtension.subtractionWorks (0 ms) 17: [ RUN ] MdSpanExtension.multiplicationWorks 17: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 17: [ RUN ] MdSpanExtension.divisionWorks 17: [ OK ] MdSpanExtension.divisionWorks (0 ms) 17: [----------] 8 tests from MdSpanExtension (0 ms total) 17: 17: [----------] 3 tests from LayoutTests 17: [ RUN ] LayoutTests.LayoutRightConstruction 17: [ OK ] LayoutTests.LayoutRightConstruction (0 ms) 17: [ RUN ] LayoutTests.LayoutRightProperties 17: [ OK ] LayoutTests.LayoutRightProperties (0 ms) 17: [ RUN ] LayoutTests.LayoutRightOperator 17: [ OK ] LayoutTests.LayoutRightOperator (0 ms) 17: [----------] 3 tests from LayoutTests (0 ms total) 17: 17: [----------] 1 test from MdSpanTest 17: [ RUN ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly 17: [ OK ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly (0 ms) 17: [----------] 1 test from MdSpanTest (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/0, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/0.Rank 17: [ OK ] MdSpanTest/0.Rank (0 ms) 17: [ RUN ] MdSpanTest/0.DynamicRank 17: [ OK ] MdSpanTest/0.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/0.Extents 17: [ OK ] MdSpanTest/0.Extents (0 ms) 17: [ RUN ] MdSpanTest/0.Strides 17: [ OK ] MdSpanTest/0.Strides (0 ms) 17: [ RUN ] MdSpanTest/0.Properties 17: [ OK ] MdSpanTest/0.Properties (0 ms) 17: [ RUN ] MdSpanTest/0.Operator 17: [ OK ] MdSpanTest/0.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/0 (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/1.Rank 17: [ OK ] MdSpanTest/1.Rank (0 ms) 17: [ RUN ] MdSpanTest/1.DynamicRank 17: [ OK ] MdSpanTest/1.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/1.Extents 17: [ OK ] MdSpanTest/1.Extents (0 ms) 17: [ RUN ] MdSpanTest/1.Strides 17: [ OK ] MdSpanTest/1.Strides (0 ms) 17: [ RUN ] MdSpanTest/1.Properties 17: [ OK ] MdSpanTest/1.Properties (0 ms) 17: [ RUN ] MdSpanTest/1.Operator 17: [ OK ] MdSpanTest/1.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/1 (0 ms total) 17: 17: [----------] Global test environment tear-down 17: [==========] 32 tests from 7 test cases ran. (1 ms total) 17: [ PASSED ] 32 tests. 17/31 Test #17: MDSpanTests ...................... Passed 0.29 sec test 18 Start 18: OnlineHelpUnitTests 18: Test command: /<>/build/openmpi/bin/onlinehelp-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/OnlineHelpUnitTests.xml" 18: Test timeout computed to be: 30 18: [==========] Running 22 tests from 4 test cases. 18: [----------] Global test environment set-up. 18: [----------] 6 tests from TextTableFormatterTest 18: [ RUN ] TextTableFormatterTest.HandlesBasicCase 18: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (1 ms) 18: [ RUN ] TextTableFormatterTest.HandlesIndentation 18: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 18: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 18: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) 18: [----------] 6 tests from TextTableFormatterTest (1 ms total) 18: 18: [----------] 3 tests from HelpManagerTest 18: [ RUN ] HelpManagerTest.HandlesRootTopic 18: [ OK ] HelpManagerTest.HandlesRootTopic (1 ms) 18: [ RUN ] HelpManagerTest.HandlesSubTopics 18: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 18: [ RUN ] HelpManagerTest.HandlesInvalidTopics 18: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) 18: [----------] 3 tests from HelpManagerTest (1 ms total) 18: 18: [----------] 2 tests from HelpTopicFormattingTest 18: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 18: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 18: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 18: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) 18: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 18: 18: [----------] 11 tests from HelpWriterContextTest 18: [ RUN ] HelpWriterContextTest.FormatsParagraphs 18: [ OK ] HelpWriterContextTest.FormatsParagraphs (1 ms) 18: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs 18: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 18: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 18: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralText 18: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsBulletList 18: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 18: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 18: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsGridTable 18: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsTitles 18: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) 18: [----------] 11 tests from HelpWriterContextTest (2 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 22 tests from 4 test cases ran. (4 ms total) 18: [ PASSED ] 22 tests. 18/31 Test #18: OnlineHelpUnitTests .............. Passed 0.30 sec test 19 Start 19: OptionsUnitTests 19: Test command: /<>/build/openmpi/bin/options-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/OptionsUnitTests.xml" 19: Test timeout computed to be: 30 19: [==========] Running 110 tests from 18 test cases. 19: [----------] Global test environment set-up. 19: [----------] 5 tests from AbstractOptionStorageTest 19: [ RUN ] AbstractOptionStorageTest.HandlesSetInFinish 19: [ OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueRemoval 19: [ OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 19: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) 19: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 19: 19: [----------] 8 tests from FileNameOptionTest 19: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredOptionWithoutValue 19: [ OK ] FileNameOptionTest.HandlesRequiredOptionWithoutValue (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalUnsetOption 19: [ OK ] FileNameOptionTest.HandlesOptionalUnsetOption (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (1 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 19: [----------] 8 tests from FileNameOptionTest (1 ms total) 19: 19: [----------] 15 tests from FileNameOptionManagerTest 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 19: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 19: [----------] 15 tests from FileNameOptionManagerTest (0 ms total) 19: 19: [----------] 1 test from OptionsTest 19: [ RUN ] OptionsTest.FailsOnNonsafeStorage 19: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) 19: [----------] 1 test from OptionsTest (0 ms total) 19: 19: [----------] 9 tests from OptionsAssignerTest 19: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter 19: [ OK ] OptionsAssignerTest.HandlesMissingRequiredParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue 19: [ OK ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesInvalidMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesInvalidMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMissingValue 19: [ OK ] OptionsAssignerTest.HandlesMissingValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesExtraValue 19: [ OK ] OptionsAssignerTest.HandlesExtraValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesGroups 19: [ OK ] OptionsAssignerTest.HandlesGroups (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesSections 19: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 19: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) 19: [----------] 9 tests from OptionsAssignerTest (1 ms total) 19: 19: [----------] 4 tests from OptionsAssignerBooleanTest 19: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue 19: [ OK ] OptionsAssignerBooleanTest.StoresYesValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue 19: [ OK ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo 19: [ OK ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue 19: [ OK ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue (0 ms) 19: [----------] 4 tests from OptionsAssignerBooleanTest (0 ms total) 19: 19: [----------] 13 tests from OptionsAssignerIntegerTest 19: [ RUN ] OptionsAssignerIntegerTest.StoresSingleValue 19: [ OK ] OptionsAssignerIntegerTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesInvalidValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesOverflow 19: [ OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet 19: [ OK ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesBothDefaultValues 19: [ OK ] OptionsAssignerIntegerTest.HandlesBothDefaultValues (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresToVector 19: [ OK ] OptionsAssignerIntegerTest.StoresToVector (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectors 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectors (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms) 19: [----------] 13 tests from OptionsAssignerIntegerTest (0 ms total) 19: 19: [----------] 5 tests from OptionsAssignerDoubleTest 19: [ RUN ] OptionsAssignerDoubleTest.StoresSingleValue 19: [ OK ] OptionsAssignerDoubleTest.StoresSingleValue (1 ms) 19: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 19: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) 19: [----------] 5 tests from OptionsAssignerDoubleTest (1 ms total) 19: 19: [----------] 9 tests from OptionsAssignerStringTest 19: [ RUN ] OptionsAssignerStringTest.StoresSingleValue 19: [ OK ] OptionsAssignerStringTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesIncorrectEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.CompletesEnumValue 19: [ OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumWithNoValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 9 tests from OptionsAssignerStringTest (0 ms total) 19: 19: [----------] 6 tests from OptionsAssignerEnumTest 19: [ RUN ] OptionsAssignerEnumTest.StoresSingleValue 19: [ OK ] OptionsAssignerEnumTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.StoresVectorValues 19: [ OK ] OptionsAssignerEnumTest.StoresVectorValues (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange 19: [ OK ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 6 tests from OptionsAssignerEnumTest (0 ms total) 19: 19: [----------] 8 tests from RepeatingOptionSectionTest 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesSingleInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesSingleInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesDefaultValue 19: [ OK ] RepeatingOptionSectionTest.HandlesDefaultValue (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesTwoInstances 19: [ OK ] RepeatingOptionSectionTest.HandlesTwoInstances (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 19: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) 19: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total) 19: 19: [----------] 1 test from TimeUnitManagerTest 19: [ RUN ] TimeUnitManagerTest.BasicOperations 19: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) 19: [----------] 1 test from TimeUnitManagerTest (1 ms total) 19: 19: [----------] 4 tests from TimeUnitBehaviorTest 19: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue 19: [ OK ] TimeUnitBehaviorTest.ScalesAssignedOptionValue (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues 19: [ OK ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources 19: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 19: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (0 ms) 19: [----------] 4 tests from TimeUnitBehaviorTest (0 ms total) 19: 19: [----------] 2 tests from TreeValueSupportAssignTest 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms) 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms) 19: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total) 19: 19: [----------] 1 test from TreeValueSupportAssignErrorTest 19: [ RUN ] TreeValueSupportAssignErrorTest.HandlesInvalidValue 19: [ OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (0 ms) 19: [----------] 1 test from TreeValueSupportAssignErrorTest (0 ms total) 19: 19: [----------] 5 tests from TreeValueSupportCheckTest 19: [ RUN ] TreeValueSupportCheckTest.HandlesEmpty 19: [ OK ] TreeValueSupportCheckTest.HandlesEmpty (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 19: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 19: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) 19: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 19: 19: [----------] 6 tests from TreeValueSupportAdjustTest 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (1 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 19: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 19: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) 19: [----------] 6 tests from TreeValueSupportAdjustTest (1 ms total) 19: 19: [----------] 8 tests from TreeValueSupportTest 19: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 19: [ OK ] TreeValueSupportTest.SupportsBooleanOption (1 ms) 19: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 19: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsInt64Option 19: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsStringOption 19: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsFloatOption 19: [ OK ] TreeValueSupportTest.SupportsFloatOption (1 ms) 19: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 19: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumIntOption 19: [ OK ] TreeValueSupportTest.SupportsEnumIntOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumOption 19: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) 19: [----------] 8 tests from TreeValueSupportTest (2 ms total) 19: 19: [----------] Global test environment tear-down 19: [==========] 110 tests from 18 test cases ran. (7 ms total) 19: [ PASSED ] 110 tests. 19/31 Test #19: OptionsUnitTests ................. Passed 0.31 sec test 20 Start 20: PbcutilUnitTest 20: Test command: /<>/build/openmpi/bin/pbcutil-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/PbcutilUnitTest.xml" 20: Test timeout computed to be: 30 20: [==========] Running 3 tests from 2 test cases. 20: [----------] Global test environment set-up. 20: [----------] 1 test from PbcTest 20: [ RUN ] PbcTest.CalcShiftsWorks 20: [ OK ] PbcTest.CalcShiftsWorks (1 ms) 20: [----------] 1 test from PbcTest (1 ms total) 20: 20: [----------] 2 tests from PbcEnumsTest 20: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.CenteringTypeNamesAreCorrect (0 ms) 20: [ RUN ] PbcEnumsTest.UnitCellTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.UnitCellTypeNamesAreCorrect (0 ms) 20: [----------] 2 tests from PbcEnumsTest (0 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 3 tests from 2 test cases ran. (1 ms total) 20: [ PASSED ] 3 tests. 20/31 Test #20: PbcutilUnitTest .................. Passed 0.30 sec test 21 Start 21: RandomUnitTests 21: Test command: /<>/build/openmpi/bin/random-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/RandomUnitTests.xml" 21: Test timeout computed to be: 30 21: [==========] Running 44 tests from 10 test cases. 21: [----------] Global test environment set-up. 21: [----------] 4 tests from ExponentialDistributionTest 21: [ RUN ] ExponentialDistributionTest.Output 21: [ OK ] ExponentialDistributionTest.Output (1 ms) 21: [ RUN ] ExponentialDistributionTest.Logical 21: [ OK ] ExponentialDistributionTest.Logical (0 ms) 21: [ RUN ] ExponentialDistributionTest.Reset 21: [ OK ] ExponentialDistributionTest.Reset (0 ms) 21: [ RUN ] ExponentialDistributionTest.AltParam 21: [ OK ] ExponentialDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from ExponentialDistributionTest (1 ms total) 21: 21: [----------] 4 tests from GammaDistributionTest 21: [ RUN ] GammaDistributionTest.Output 21: [ OK ] GammaDistributionTest.Output (0 ms) 21: [ RUN ] GammaDistributionTest.Logical 21: [ OK ] GammaDistributionTest.Logical (0 ms) 21: [ RUN ] GammaDistributionTest.Reset 21: [ OK ] GammaDistributionTest.Reset (0 ms) 21: [ RUN ] GammaDistributionTest.AltParam 21: [ OK ] GammaDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from GammaDistributionTest (0 ms total) 21: 21: [----------] 4 tests from NormalDistributionTest 21: [ RUN ] NormalDistributionTest.Output 21: [ OK ] NormalDistributionTest.Output (0 ms) 21: [ RUN ] NormalDistributionTest.Logical 21: [ OK ] NormalDistributionTest.Logical (0 ms) 21: [ RUN ] NormalDistributionTest.Reset 21: [ OK ] NormalDistributionTest.Reset (0 ms) 21: [ RUN ] NormalDistributionTest.AltParam 21: [ OK ] NormalDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from NormalDistributionTest (0 ms total) 21: 21: [----------] 1 test from SeedTest 21: [ RUN ] SeedTest.makeRandomSeed 21: [ OK ] SeedTest.makeRandomSeed (0 ms) 21: [----------] 1 test from SeedTest (0 ms total) 21: 21: [----------] 6 tests from TabulatedNormalDistributionTest 21: [ RUN ] TabulatedNormalDistributionTest.Output14 21: [ OK ] TabulatedNormalDistributionTest.Output14 (1 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Output16 21: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 21: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Logical 21: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Reset 21: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.AltParam 21: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) 21: [----------] 6 tests from TabulatedNormalDistributionTest (1 ms total) 21: 21: [----------] 1 test from TabulatedNormalDistributionTableTest 21: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties 21: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (1 ms) 21: [----------] 1 test from TabulatedNormalDistributionTableTest (1 ms total) 21: 21: [----------] 6 tests from ThreeFry2x64Test 21: [ RUN ] ThreeFry2x64Test.Logical 21: [ OK ] ThreeFry2x64Test.Logical (0 ms) 21: [ RUN ] ThreeFry2x64Test.InternalCounterSequence 21: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 21: [ RUN ] ThreeFry2x64Test.Reseed 21: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 21: [ RUN ] ThreeFry2x64Test.Discard 21: [ OK ] ThreeFry2x64Test.Discard (0 ms) 21: [ RUN ] ThreeFry2x64Test.InvalidCounter 21: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 21: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 21: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) 21: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 21: 21: [----------] 4 tests from UniformIntDistributionTest 21: [ RUN ] UniformIntDistributionTest.Output 21: [ OK ] UniformIntDistributionTest.Output (0 ms) 21: [ RUN ] UniformIntDistributionTest.Logical 21: [ OK ] UniformIntDistributionTest.Logical (0 ms) 21: [ RUN ] UniformIntDistributionTest.Reset 21: [ OK ] UniformIntDistributionTest.Reset (0 ms) 21: [ RUN ] UniformIntDistributionTest.AltParam 21: [ OK ] UniformIntDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from UniformIntDistributionTest (1 ms total) 21: 21: [----------] 5 tests from UniformRealDistributionTest 21: [ RUN ] UniformRealDistributionTest.GenerateCanonical 21: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Output 21: [ OK ] UniformRealDistributionTest.Output (0 ms) 21: [ RUN ] UniformRealDistributionTest.Logical 21: [ OK ] UniformRealDistributionTest.Logical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Reset 21: [ OK ] UniformRealDistributionTest.Reset (0 ms) 21: [ RUN ] UniformRealDistributionTest.AltParam 21: [ OK ] UniformRealDistributionTest.AltParam (0 ms) 21: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 21: 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (1 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (1 ms) 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (2 ms total) 21: 21: [----------] Global test environment tear-down 21: [==========] 44 tests from 10 test cases ran. (6 ms total) 21: [ PASSED ] 44 tests. 21/31 Test #21: RandomUnitTests .................. Passed 0.30 sec test 22 Start 22: RestraintTests 22: Test command: /<>/build/openmpi/bin/restraintpotential-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/RestraintTests.xml" 22: Test timeout computed to be: 30 22: [==========] Running 1 test from 1 test case. 22: [----------] Global test environment set-up. 22: [----------] 1 test from RestraintManager 22: [ RUN ] RestraintManager.restraintList 22: [ OK ] RestraintManager.restraintList (0 ms) 22: [----------] 1 test from RestraintManager (0 ms total) 22: 22: [----------] Global test environment tear-down 22: [==========] 1 test from 1 test case ran. (0 ms total) 22: [ PASSED ] 1 test. 22/31 Test #22: RestraintTests ................... Passed 0.29 sec test 23 Start 23: TableUnitTests 23: Test command: /<>/build/openmpi/bin/table-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/TableUnitTests.xml" 23: Test timeout computed to be: 30 23: [==========] Running 20 tests from 2 test cases. 23: [----------] Global test environment set-up. 23: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 23: [ RUN ] SplineTableTest/0.HandlesIncorrectInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 23: [ RUN ] SplineTableTest/0.Sinc 23: [ OK ] SplineTableTest/0.Sinc (0 ms) 23: [ RUN ] SplineTableTest/0.LJ12 23: [ OK ] SplineTableTest/0.LJ12 (6 ms) 23: [ RUN ] SplineTableTest/0.PmeCorrection 23: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 23: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 23: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (1 ms) 23: [ RUN ] SplineTableTest/0.TwoFunctions 23: [ OK ] SplineTableTest/0.TwoFunctions (10 ms) 23: [ RUN ] SplineTableTest/0.ThreeFunctions 23: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) 23: [ RUN ] SplineTableTest/0.Simd 23: [ OK ] SplineTableTest/0.Simd (2 ms) 23: [ RUN ] SplineTableTest/0.SimdTwoFunctions 23: [ OK ] SplineTableTest/0.SimdTwoFunctions (10 ms) 23: [----------] 10 tests from SplineTableTest/0 (42 ms total) 23: 23: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 23: [ RUN ] SplineTableTest/1.HandlesIncorrectInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 23: [ RUN ] SplineTableTest/1.Sinc 23: [ OK ] SplineTableTest/1.Sinc (1 ms) 23: [ RUN ] SplineTableTest/1.LJ12 23: [ OK ] SplineTableTest/1.LJ12 (1 ms) 23: [ RUN ] SplineTableTest/1.PmeCorrection 23: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 23: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 23: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (1 ms) 23: [ RUN ] SplineTableTest/1.TwoFunctions 23: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) 23: [ RUN ] SplineTableTest/1.ThreeFunctions 23: [ OK ] SplineTableTest/1.ThreeFunctions (2 ms) 23: [ RUN ] SplineTableTest/1.Simd 23: [ OK ] SplineTableTest/1.Simd (1 ms) 23: [ RUN ] SplineTableTest/1.SimdTwoFunctions 23: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) 23: [----------] 10 tests from SplineTableTest/1 (8 ms total) 23: 23: [----------] Global test environment tear-down 23: [==========] 20 tests from 2 test cases ran. (50 ms total) 23: [ PASSED ] 20 tests. 23/31 Test #23: TableUnitTests ................... Passed 0.34 sec test 24 Start 24: TaskAssignmentUnitTests 24: Test command: /<>/build/openmpi/bin/taskassignment-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/TaskAssignmentUnitTests.xml" 24: Test timeout computed to be: 30 24: [==========] Running 3 tests from 2 test cases. 24: [----------] Global test environment set-up. 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 24: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork 24: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 24: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 24: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 24: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow 24: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (1 ms) 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (1 ms total) 24: 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 2 test cases ran. (1 ms total) 24: [ PASSED ] 3 tests. 24/31 Test #24: TaskAssignmentUnitTests .......... Passed 0.29 sec test 25 Start 25: TopologyTest 25: Test command: /<>/build/openmpi/bin/topology-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/TopologyTest.xml" 25: Test timeout computed to be: 30 25: [==========] Running 11 tests from 3 test cases. 25: [----------] Global test environment set-up. 25: [----------] 3 tests from ExclusionBlockTest 25: [ RUN ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks 25: [ OK ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks (0 ms) 25: [ RUN ] ExclusionBlockTest.ConvertExclusionBlockToBlocka 25: [ OK ] ExclusionBlockTest.ConvertExclusionBlockToBlocka (0 ms) 25: [ RUN ] ExclusionBlockTest.MergeExclusions 25: [ OK ] ExclusionBlockTest.MergeExclusions (0 ms) 25: [----------] 3 tests from ExclusionBlockTest (0 ms total) 25: 25: [----------] 2 tests from MtopTest 25: [ RUN ] MtopTest.RangeBasedLoop 25: [ OK ] MtopTest.RangeBasedLoop (0 ms) 25: [ RUN ] MtopTest.Operators 25: [ OK ] MtopTest.Operators (0 ms) 25: [----------] 2 tests from MtopTest (0 ms total) 25: 25: [----------] 6 tests from SymtabTest 25: [ RUN ] SymtabTest.EmptyOnOpen 25: [ OK ] SymtabTest.EmptyOnOpen (0 ms) 25: [ RUN ] SymtabTest.AddSingleEntry 25: [ OK ] SymtabTest.AddSingleEntry (0 ms) 25: [ RUN ] SymtabTest.AddTwoDistinctEntries 25: [ OK ] SymtabTest.AddTwoDistinctEntries (0 ms) 25: [ RUN ] SymtabTest.TryToAddDuplicates 25: [ OK ] SymtabTest.TryToAddDuplicates (0 ms) 25: [ RUN ] SymtabTest.AddLargeNumberOfEntries 25: [ OK ] SymtabTest.AddLargeNumberOfEntries (0 ms) 25: [ RUN ] SymtabTest.NoDuplicatesInLargeTable 25: [ OK ] SymtabTest.NoDuplicatesInLargeTable (1 ms) 25: [----------] 6 tests from SymtabTest (2 ms total) 25: 25: [----------] Global test environment tear-down 25: [==========] 11 tests from 3 test cases ran. (3 ms total) 25: [ PASSED ] 11 tests. 25/31 Test #25: TopologyTest ..................... Passed 0.29 sec test 26 Start 26: PullTest 26: Test command: /<>/build/openmpi/bin/pull-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/PullTest.xml" 26: Test timeout computed to be: 30 26: [==========] Running 5 tests from 1 test case. 26: [----------] Global test environment set-up. 26: [----------] 5 tests from PullTest 26: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox 26: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 26: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzTricBox 26: [ OK ] PullTest.MaxPullDistanceXyzTricBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzLongBox 26: [ OK ] PullTest.MaxPullDistanceXyzLongBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 26: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 26: [----------] 5 tests from PullTest (0 ms total) 26: 26: [----------] Global test environment tear-down 26: [==========] 5 tests from 1 test case ran. (1 ms total) 26: [ PASSED ] 5 tests. 26/31 Test #26: PullTest ......................... Passed 0.30 sec test 27 Start 27: AwhTest 27: Test command: /<>/build/openmpi/bin/awh-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/AwhTest.xml" 27: Test timeout computed to be: 30 27: [==========] Running 12 tests from 4 test cases. 27: [----------] Global test environment set-up. 27: [----------] 1 test from BiasTest 27: [ RUN ] BiasTest.DetectsCovering 27: [ OK ] BiasTest.DetectsCovering (1 ms) 27: [----------] 1 test from BiasTest (1 ms total) 27: 27: [----------] 1 test from gridTest 27: [ RUN ] gridTest.neighborhood 27: [ OK ] gridTest.neighborhood (1 ms) 27: [----------] 1 test from gridTest (1 ms total) 27: 27: [----------] 8 tests from WithParameters/BiasTest 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/4 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/5 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (1 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) 27: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 27: 27: [----------] 2 tests from WithParameters/BiasStateTest 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (1 ms) 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) 27: [----------] 2 tests from WithParameters/BiasStateTest (1 ms total) 27: 27: [----------] Global test environment tear-down 27: [==========] 12 tests from 4 test cases ran. (7 ms total) 27: [ PASSED ] 12 tests. 27/31 Test #27: AwhTest .......................... Passed 0.30 sec test 28 Start 28: SimdUnitTests 28: Test command: /<>/build/openmpi/bin/simd-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/SimdUnitTests.xml" 28: Test timeout computed to be: 30 28: [==========] Running 288 tests from 22 test cases. 28: [----------] Global test environment set-up. 28: [----------] 9 tests from SimdBootstrapTest 28: [ RUN ] SimdBootstrapTest.loadStore 28: [ OK ] SimdBootstrapTest.loadStore (0 ms) 28: [ RUN ] SimdBootstrapTest.loadU 28: [ OK ] SimdBootstrapTest.loadU (0 ms) 28: [ RUN ] SimdBootstrapTest.storeU 28: [ OK ] SimdBootstrapTest.storeU (0 ms) 28: [ RUN ] SimdBootstrapTest.loadStoreI 28: [ OK ] SimdBootstrapTest.loadStoreI (0 ms) 28: [ RUN ] SimdBootstrapTest.loadUI 28: [ OK ] SimdBootstrapTest.loadUI (0 ms) 28: [ RUN ] SimdBootstrapTest.storeUI 28: [ OK ] SimdBootstrapTest.storeUI (0 ms) 28: [ RUN ] SimdBootstrapTest.simd4LoadStore 28: [ OK ] SimdBootstrapTest.simd4LoadStore (0 ms) 28: [ RUN ] SimdBootstrapTest.simd4LoadU 28: [ OK ] SimdBootstrapTest.simd4LoadU (0 ms) 28: [ RUN ] SimdBootstrapTest.simd4StoreU 28: [ OK ] SimdBootstrapTest.simd4StoreU (0 ms) 28: [----------] 9 tests from SimdBootstrapTest (1 ms total) 28: 28: [----------] 1 test from SimdTest 28: [ RUN ] SimdTest.GmxAligned 28: [ OK ] SimdTest.GmxAligned (0 ms) 28: [----------] 1 test from SimdTest (0 ms total) 28: 28: [----------] 42 tests from SimdFloatingpointTest 28: [ RUN ] SimdFloatingpointTest.setZero 28: [ OK ] SimdFloatingpointTest.setZero (0 ms) 28: [ RUN ] SimdFloatingpointTest.set 28: [ OK ] SimdFloatingpointTest.set (0 ms) 28: [ RUN ] SimdFloatingpointTest.add 28: [ OK ] SimdFloatingpointTest.add (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskAdd 28: [ OK ] SimdFloatingpointTest.maskAdd (0 ms) 28: [ RUN ] SimdFloatingpointTest.sub 28: [ OK ] SimdFloatingpointTest.sub (0 ms) 28: [ RUN ] SimdFloatingpointTest.mul 28: [ OK ] SimdFloatingpointTest.mul (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzMul 28: [ OK ] SimdFloatingpointTest.maskzMul (0 ms) 28: [ RUN ] SimdFloatingpointTest.fma 28: [ OK ] SimdFloatingpointTest.fma (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzFma 28: [ OK ] SimdFloatingpointTest.maskzFma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fms 28: [ OK ] SimdFloatingpointTest.fms (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnma 28: [ OK ] SimdFloatingpointTest.fnma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnms 28: [ OK ] SimdFloatingpointTest.fnms (0 ms) 28: [ RUN ] SimdFloatingpointTest.abs 28: [ OK ] SimdFloatingpointTest.abs (0 ms) 28: [ RUN ] SimdFloatingpointTest.neg 28: [ OK ] SimdFloatingpointTest.neg (0 ms) 28: [ RUN ] SimdFloatingpointTest.and 28: [ OK ] SimdFloatingpointTest.and (0 ms) 28: [ RUN ] SimdFloatingpointTest.or 28: [ OK ] SimdFloatingpointTest.or (0 ms) 28: [ RUN ] SimdFloatingpointTest.xor 28: [ OK ] SimdFloatingpointTest.xor (0 ms) 28: [ RUN ] SimdFloatingpointTest.andNot 28: [ OK ] SimdFloatingpointTest.andNot (0 ms) 28: [ RUN ] SimdFloatingpointTest.max 28: [ OK ] SimdFloatingpointTest.max (0 ms) 28: [ RUN ] SimdFloatingpointTest.min 28: [ OK ] SimdFloatingpointTest.min (0 ms) 28: [ RUN ] SimdFloatingpointTest.round 28: [ OK ] SimdFloatingpointTest.round (0 ms) 28: [ RUN ] SimdFloatingpointTest.roundMode 28: [ OK ] SimdFloatingpointTest.roundMode (0 ms) 28: [ RUN ] SimdFloatingpointTest.trunc 28: [ OK ] SimdFloatingpointTest.trunc (0 ms) 28: [ RUN ] SimdFloatingpointTest.frexp 28: [ OK ] SimdFloatingpointTest.frexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.ldexp 28: [ OK ] SimdFloatingpointTest.ldexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.rsqrt 28: [ OK ] SimdFloatingpointTest.rsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRsqrt 28: [ OK ] SimdFloatingpointTest.maskzRsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.rcp 28: [ OK ] SimdFloatingpointTest.rcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRcp 28: [ OK ] SimdFloatingpointTest.maskzRcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpEqAndSelectByMask 28: [ OK ] SimdFloatingpointTest.cmpEqAndSelectByMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.selectByNotMask 28: [ OK ] SimdFloatingpointTest.selectByNotMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpNe 28: [ OK ] SimdFloatingpointTest.cmpNe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLe 28: [ OK ] SimdFloatingpointTest.cmpLe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLt 28: [ OK ] SimdFloatingpointTest.cmpLt (0 ms) 28: [ RUN ] SimdFloatingpointTest.testBits 28: [ OK ] SimdFloatingpointTest.testBits (0 ms) 28: [ RUN ] SimdFloatingpointTest.andB 28: [ OK ] SimdFloatingpointTest.andB (0 ms) 28: [ RUN ] SimdFloatingpointTest.orB 28: [ OK ] SimdFloatingpointTest.orB (0 ms) 28: [ RUN ] SimdFloatingpointTest.anyTrueB 28: [ OK ] SimdFloatingpointTest.anyTrueB (0 ms) 28: [ RUN ] SimdFloatingpointTest.blend 28: [ OK ] SimdFloatingpointTest.blend (0 ms) 28: [ RUN ] SimdFloatingpointTest.reduce 28: [ OK ] SimdFloatingpointTest.reduce (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 28: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 28: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) 28: [----------] 42 tests from SimdFloatingpointTest (6 ms total) 28: 28: [----------] 16 tests from SimdFloatingpointUtilTest 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterStoreU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterStoreU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.expandScalarsToTriplets 28: [ OK ] SimdFloatingpointUtilTest.expandScalarsToTriplets (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.reduceIncr4Sum 28: [ OK ] SimdFloatingpointUtilTest.reduceIncr4Sum (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.loadUNDuplicate4 28: [ OK ] SimdFloatingpointUtilTest.loadUNDuplicate4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.load4DuplicateN 28: [ OK ] SimdFloatingpointUtilTest.load4DuplicateN (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.loadU4NOffset 28: [ OK ] SimdFloatingpointUtilTest.loadU4NOffset (0 ms) 28: [----------] 16 tests from SimdFloatingpointUtilTest (3 ms total) 28: 28: [----------] 3 tests from SimdVectorOperationsTest 28: [ RUN ] SimdVectorOperationsTest.iprod 28: [ OK ] SimdVectorOperationsTest.iprod (0 ms) 28: [ RUN ] SimdVectorOperationsTest.norm2 28: [ OK ] SimdVectorOperationsTest.norm2 (0 ms) 28: [ RUN ] SimdVectorOperationsTest.cprod 28: [ OK ] SimdVectorOperationsTest.cprod (0 ms) 28: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 28: 28: [----------] 56 tests from SimdMathTest 28: [ RUN ] SimdMathTest.generateTestPointsFloat 28: [ OK ] SimdMathTest.generateTestPointsFloat (0 ms) 28: [ RUN ] SimdMathTest.copysign 28: [ OK ] SimdMathTest.copysign (0 ms) 28: [ RUN ] SimdMathTest.invsqrt 28: [ OK ] SimdMathTest.invsqrt (1 ms) 28: [ RUN ] SimdMathTest.maskzInvsqrt 28: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPair 28: [ OK ] SimdMathTest.invsqrtPair (0 ms) 28: [ RUN ] SimdMathTest.sqrt 28: [ OK ] SimdMathTest.sqrt (0 ms) 28: [ RUN ] SimdMathTest.sqrtUnsafe 28: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 28: [ RUN ] SimdMathTest.inv 28: [ OK ] SimdMathTest.inv (0 ms) 28: [ RUN ] SimdMathTest.maskzInv 28: [ OK ] SimdMathTest.maskzInv (0 ms) 28: [ RUN ] SimdMathTest.cbrt 28: [ OK ] SimdMathTest.cbrt (0 ms) 28: [ RUN ] SimdMathTest.invcbrt 28: [ OK ] SimdMathTest.invcbrt (1 ms) 28: [ RUN ] SimdMathTest.log2 28: [ OK ] SimdMathTest.log2 (1 ms) 28: [ RUN ] SimdMathTest.log 28: [ OK ] SimdMathTest.log (0 ms) 28: [ RUN ] SimdMathTest.exp2 28: [ OK ] SimdMathTest.exp2 (1 ms) 28: [ RUN ] SimdMathTest.exp2Unsafe 28: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 28: [ RUN ] SimdMathTest.exp 28: [ OK ] SimdMathTest.exp (1 ms) 28: [ RUN ] SimdMathTest.expUnsafe 28: [ OK ] SimdMathTest.expUnsafe (0 ms) 28: [ RUN ] SimdMathTest.pow 28: [ OK ] SimdMathTest.pow (0 ms) 28: [ RUN ] SimdMathTest.powUnsafe 28: [ OK ] SimdMathTest.powUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erf 28: [ OK ] SimdMathTest.erf (0 ms) 28: [ RUN ] SimdMathTest.erfc 28: [ OK ] SimdMathTest.erfc (1 ms) 28: [ RUN ] SimdMathTest.sin 28: [ OK ] SimdMathTest.sin (0 ms) 28: [ RUN ] SimdMathTest.cos 28: [ OK ] SimdMathTest.cos (1 ms) 28: [ RUN ] SimdMathTest.tan 28: [ OK ] SimdMathTest.tan (0 ms) 28: [ RUN ] SimdMathTest.asin 28: [ OK ] SimdMathTest.asin (0 ms) 28: [ RUN ] SimdMathTest.acos 28: [ OK ] SimdMathTest.acos (0 ms) 28: [ RUN ] SimdMathTest.atan 28: [ OK ] SimdMathTest.atan (1 ms) 28: [ RUN ] SimdMathTest.atan2 28: [ OK ] SimdMathTest.atan2 (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrection 28: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrection 28: [ OK ] SimdMathTest.pmePotentialCorrection (1 ms) 28: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracy 28: [ OK ] SimdMathTest.sqrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.invSingleAccuracy 28: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cbrtSingleAccuracy 28: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 28: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.log2SingleAccuracy 28: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.logSingleAccuracy 28: [ OK ] SimdMathTest.logSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracy 28: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 28: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracy 28: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracy 28: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erfSingleAccuracy 28: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.erfcSingleAccuracy 28: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.sinSingleAccuracy 28: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cosSingleAccuracy 28: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.tanSingleAccuracy 28: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.asinSingleAccuracy 28: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.acosSingleAccuracy 28: [ OK ] SimdMathTest.acosSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.atanSingleAccuracy 28: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.atan2SingleAccuracy 28: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 28: [----------] 56 tests from SimdMathTest (26 ms total) 28: 28: [----------] 1 test from EmptyArrayRefTest 28: [ RUN ] EmptyArrayRefTest.IsEmpty 28: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 28: [----------] 1 test from EmptyArrayRefTest (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/0 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/1 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/2 (1 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/3 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/0.Assignment 28: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/1.Assignment 28: [ OK ] ArrayRefReadWriteTest/1.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/1 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/0.Basic 28: [ OK ] ArrayRefArithmeticTest/0.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/1.Basic 28: [ OK ] ArrayRefArithmeticTest/1.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/1 (0 ms total) 28: 28: [----------] 23 tests from SimdIntegerTest 28: [ RUN ] SimdIntegerTest.setZero 28: [ OK ] SimdIntegerTest.setZero (0 ms) 28: [ RUN ] SimdIntegerTest.set 28: [ OK ] SimdIntegerTest.set (0 ms) 28: [ RUN ] SimdIntegerTest.add 28: [ OK ] SimdIntegerTest.add (0 ms) 28: [ RUN ] SimdIntegerTest.sub 28: [ OK ] SimdIntegerTest.sub (0 ms) 28: [ RUN ] SimdIntegerTest.mul 28: [ OK ] SimdIntegerTest.mul (0 ms) 28: [ RUN ] SimdIntegerTest.and 28: [ OK ] SimdIntegerTest.and (0 ms) 28: [ RUN ] SimdIntegerTest.andNot 28: [ OK ] SimdIntegerTest.andNot (0 ms) 28: [ RUN ] SimdIntegerTest.or 28: [ OK ] SimdIntegerTest.or (0 ms) 28: [ RUN ] SimdIntegerTest.xor 28: [ OK ] SimdIntegerTest.xor (0 ms) 28: [ RUN ] SimdIntegerTest.extract 28: [ OK ] SimdIntegerTest.extract (0 ms) 28: [ RUN ] SimdIntegerTest.cvtR2I 28: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvttR2I 28: [ OK ] SimdIntegerTest.cvttR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvtI2R 28: [ OK ] SimdIntegerTest.cvtI2R (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectNotMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectNotMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpLt 28: [ OK ] SimdIntegerTest.cmpLt (0 ms) 28: [ RUN ] SimdIntegerTest.testBits 28: [ OK ] SimdIntegerTest.testBits (0 ms) 28: [ RUN ] SimdIntegerTest.andB 28: [ OK ] SimdIntegerTest.andB (0 ms) 28: [ RUN ] SimdIntegerTest.orB 28: [ OK ] SimdIntegerTest.orB (0 ms) 28: [ RUN ] SimdIntegerTest.anyTrue 28: [ OK ] SimdIntegerTest.anyTrue (0 ms) 28: [ RUN ] SimdIntegerTest.blend 28: [ OK ] SimdIntegerTest.blend (0 ms) 28: [ RUN ] SimdIntegerTest.cvtB2IB 28: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 28: [ RUN ] SimdIntegerTest.cvtIB2B 28: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) 28: [----------] 23 tests from SimdIntegerTest (2 ms total) 28: 28: [----------] 32 tests from Simd4FloatingpointTest 28: [ RUN ] Simd4FloatingpointTest.setZero 28: [ OK ] Simd4FloatingpointTest.setZero (0 ms) 28: [ RUN ] Simd4FloatingpointTest.set 28: [ OK ] Simd4FloatingpointTest.set (0 ms) 28: [ RUN ] Simd4FloatingpointTest.add 28: [ OK ] Simd4FloatingpointTest.add (0 ms) 28: [ RUN ] Simd4FloatingpointTest.sub 28: [ OK ] Simd4FloatingpointTest.sub (0 ms) 28: [ RUN ] Simd4FloatingpointTest.mul 28: [ OK ] Simd4FloatingpointTest.mul (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fma 28: [ OK ] Simd4FloatingpointTest.fma (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fms 28: [ OK ] Simd4FloatingpointTest.fms (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fnma 28: [ OK ] Simd4FloatingpointTest.fnma (0 ms) 28: [ RUN ] Simd4FloatingpointTest.fnms 28: [ OK ] Simd4FloatingpointTest.fnms (0 ms) 28: [ RUN ] Simd4FloatingpointTest.abs 28: [ OK ] Simd4FloatingpointTest.abs (0 ms) 28: [ RUN ] Simd4FloatingpointTest.neg 28: [ OK ] Simd4FloatingpointTest.neg (0 ms) 28: [ RUN ] Simd4FloatingpointTest.and 28: [ OK ] Simd4FloatingpointTest.and (0 ms) 28: [ RUN ] Simd4FloatingpointTest.or 28: [ OK ] Simd4FloatingpointTest.or (0 ms) 28: [ RUN ] Simd4FloatingpointTest.xor 28: [ OK ] Simd4FloatingpointTest.xor (0 ms) 28: [ RUN ] Simd4FloatingpointTest.andNot 28: [ OK ] Simd4FloatingpointTest.andNot (0 ms) 28: [ RUN ] Simd4FloatingpointTest.max 28: [ OK ] Simd4FloatingpointTest.max (0 ms) 28: [ RUN ] Simd4FloatingpointTest.min 28: [ OK ] Simd4FloatingpointTest.min (0 ms) 28: [ RUN ] Simd4FloatingpointTest.round 28: [ OK ] Simd4FloatingpointTest.round (0 ms) 28: [ RUN ] Simd4FloatingpointTest.trunc 28: [ OK ] Simd4FloatingpointTest.trunc (0 ms) 28: [ RUN ] Simd4FloatingpointTest.gmxSimd4RsqrtR 28: [ OK ] Simd4FloatingpointTest.gmxSimd4RsqrtR (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpEqAndSelectByMask 28: [ OK ] Simd4FloatingpointTest.cmpEqAndSelectByMask (0 ms) 28: [ RUN ] Simd4FloatingpointTest.selectByNotMask 28: [ OK ] Simd4FloatingpointTest.selectByNotMask (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpNe 28: [ OK ] Simd4FloatingpointTest.cmpNe (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpLe 28: [ OK ] Simd4FloatingpointTest.cmpLe (0 ms) 28: [ RUN ] Simd4FloatingpointTest.cmpLt 28: [ OK ] Simd4FloatingpointTest.cmpLt (0 ms) 28: [ RUN ] Simd4FloatingpointTest.andB 28: [ OK ] Simd4FloatingpointTest.andB (0 ms) 28: [ RUN ] Simd4FloatingpointTest.orB 28: [ OK ] Simd4FloatingpointTest.orB (0 ms) 28: [ RUN ] Simd4FloatingpointTest.anyTrue 28: [ OK ] Simd4FloatingpointTest.anyTrue (0 ms) 28: [ RUN ] Simd4FloatingpointTest.blend 28: [ OK ] Simd4FloatingpointTest.blend (0 ms) 28: [ RUN ] Simd4FloatingpointTest.reduce 28: [ OK ] Simd4FloatingpointTest.reduce (0 ms) 28: [ RUN ] Simd4FloatingpointTest.dotProduct 28: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 28: [ RUN ] Simd4FloatingpointTest.transpose 28: [ OK ] Simd4FloatingpointTest.transpose (0 ms) 28: [----------] 32 tests from Simd4FloatingpointTest (3 ms total) 28: 28: [----------] 1 test from Simd4VectorOperationsTest 28: [ RUN ] Simd4VectorOperationsTest.norm2 28: [ OK ] Simd4VectorOperationsTest.norm2 (0 ms) 28: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 28: 28: [----------] 2 tests from Simd4MathTest 28: [ RUN ] Simd4MathTest.invsqrt 28: [ OK ] Simd4MathTest.invsqrt (0 ms) 28: [ RUN ] Simd4MathTest.invsqrtSingleAccuracy 28: [ OK ] Simd4MathTest.invsqrtSingleAccuracy (0 ms) 28: [----------] 2 tests from Simd4MathTest (0 ms total) 28: 28: [----------] 41 tests from SimdScalarTest 28: [ RUN ] SimdScalarTest.load 28: [ OK ] SimdScalarTest.load (0 ms) 28: [ RUN ] SimdScalarTest.loadU 28: [ OK ] SimdScalarTest.loadU (0 ms) 28: [ RUN ] SimdScalarTest.store 28: [ OK ] SimdScalarTest.store (0 ms) 28: [ RUN ] SimdScalarTest.storeU 28: [ OK ] SimdScalarTest.storeU (0 ms) 28: [ RUN ] SimdScalarTest.setZero 28: [ OK ] SimdScalarTest.setZero (0 ms) 28: [ RUN ] SimdScalarTest.andNot 28: [ OK ] SimdScalarTest.andNot (0 ms) 28: [ RUN ] SimdScalarTest.fma 28: [ OK ] SimdScalarTest.fma (0 ms) 28: [ RUN ] SimdScalarTest.fms 28: [ OK ] SimdScalarTest.fms (0 ms) 28: [ RUN ] SimdScalarTest.fnma 28: [ OK ] SimdScalarTest.fnma (0 ms) 28: [ RUN ] SimdScalarTest.fnms 28: [ OK ] SimdScalarTest.fnms (0 ms) 28: [ RUN ] SimdScalarTest.maskAdd 28: [ OK ] SimdScalarTest.maskAdd (0 ms) 28: [ RUN ] SimdScalarTest.maskzMul 28: [ OK ] SimdScalarTest.maskzMul (0 ms) 28: [ RUN ] SimdScalarTest.maskzFma 28: [ OK ] SimdScalarTest.maskzFma (0 ms) 28: [ RUN ] SimdScalarTest.abs 28: [ OK ] SimdScalarTest.abs (0 ms) 28: [ RUN ] SimdScalarTest.max 28: [ OK ] SimdScalarTest.max (0 ms) 28: [ RUN ] SimdScalarTest.min 28: [ OK ] SimdScalarTest.min (0 ms) 28: [ RUN ] SimdScalarTest.round 28: [ OK ] SimdScalarTest.round (0 ms) 28: [ RUN ] SimdScalarTest.trunc 28: [ OK ] SimdScalarTest.trunc (0 ms) 28: [ RUN ] SimdScalarTest.reduce 28: [ OK ] SimdScalarTest.reduce (0 ms) 28: [ RUN ] SimdScalarTest.testBits 28: [ OK ] SimdScalarTest.testBits (0 ms) 28: [ RUN ] SimdScalarTest.anyTrue 28: [ OK ] SimdScalarTest.anyTrue (0 ms) 28: [ RUN ] SimdScalarTest.selectByMask 28: [ OK ] SimdScalarTest.selectByMask (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMask 28: [ OK ] SimdScalarTest.selectByNotMask (0 ms) 28: [ RUN ] SimdScalarTest.blend 28: [ OK ] SimdScalarTest.blend (0 ms) 28: [ RUN ] SimdScalarTest.cvtR2I 28: [ OK ] SimdScalarTest.cvtR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvttR2I 28: [ OK ] SimdScalarTest.cvttR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvtI2R 28: [ OK ] SimdScalarTest.cvtI2R (0 ms) 28: [ RUN ] SimdScalarTest.cvtF2D 28: [ OK ] SimdScalarTest.cvtF2D (0 ms) 28: [ RUN ] SimdScalarTest.cvtD2D 28: [ OK ] SimdScalarTest.cvtD2D (0 ms) 28: [ RUN ] SimdScalarTest.loadI 28: [ OK ] SimdScalarTest.loadI (0 ms) 28: [ RUN ] SimdScalarTest.loadUI 28: [ OK ] SimdScalarTest.loadUI (0 ms) 28: [ RUN ] SimdScalarTest.storeI 28: [ OK ] SimdScalarTest.storeI (0 ms) 28: [ RUN ] SimdScalarTest.storeUI 28: [ OK ] SimdScalarTest.storeUI (0 ms) 28: [ RUN ] SimdScalarTest.andNotI 28: [ OK ] SimdScalarTest.andNotI (0 ms) 28: [ RUN ] SimdScalarTest.testBitsI 28: [ OK ] SimdScalarTest.testBitsI (0 ms) 28: [ RUN ] SimdScalarTest.selectByMaskI 28: [ OK ] SimdScalarTest.selectByMaskI (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMaskI 28: [ OK ] SimdScalarTest.selectByNotMaskI (0 ms) 28: [ RUN ] SimdScalarTest.blendI 28: [ OK ] SimdScalarTest.blendI (0 ms) 28: [ RUN ] SimdScalarTest.cvtB2IB 28: [ OK ] SimdScalarTest.cvtB2IB (0 ms) 28: [ RUN ] SimdScalarTest.cvtIB2B 28: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 28: [ RUN ] SimdScalarTest.expandScalarsToTriplets 28: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) 28: [----------] 41 tests from SimdScalarTest (3 ms total) 28: 28: [----------] 8 tests from SimdScalarUtilTest 28: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterStoreU 28: [ OK ] SimdScalarUtilTest.transposeScatterStoreU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterIncrU 28: [ OK ] SimdScalarUtilTest.transposeScatterIncrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterDecrU 28: [ OK ] SimdScalarUtilTest.transposeScatterDecrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.reduceIncr4ReturnSum 28: [ OK ] SimdScalarUtilTest.reduceIncr4ReturnSum (0 ms) 28: [----------] 8 tests from SimdScalarUtilTest (1 ms total) 28: 28: [----------] 37 tests from SimdScalarMathTest 28: [ RUN ] SimdScalarMathTest.copysign 28: [ OK ] SimdScalarMathTest.copysign (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPair 28: [ OK ] SimdScalarMathTest.invsqrtPair (0 ms) 28: [ RUN ] SimdScalarMathTest.inv 28: [ OK ] SimdScalarMathTest.inv (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrt 28: [ OK ] SimdScalarMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdScalarMathTest.log 28: [ OK ] SimdScalarMathTest.log (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2 28: [ OK ] SimdScalarMathTest.exp2 (0 ms) 28: [ RUN ] SimdScalarMathTest.exp 28: [ OK ] SimdScalarMathTest.exp (0 ms) 28: [ RUN ] SimdScalarMathTest.erf 28: [ OK ] SimdScalarMathTest.erf (0 ms) 28: [ RUN ] SimdScalarMathTest.erfc 28: [ OK ] SimdScalarMathTest.erfc (0 ms) 28: [ RUN ] SimdScalarMathTest.sincos 28: [ OK ] SimdScalarMathTest.sincos (0 ms) 28: [ RUN ] SimdScalarMathTest.sin 28: [ OK ] SimdScalarMathTest.sin (0 ms) 28: [ RUN ] SimdScalarMathTest.cos 28: [ OK ] SimdScalarMathTest.cos (0 ms) 28: [ RUN ] SimdScalarMathTest.tan 28: [ OK ] SimdScalarMathTest.tan (0 ms) 28: [ RUN ] SimdScalarMathTest.asin 28: [ OK ] SimdScalarMathTest.asin (0 ms) 28: [ RUN ] SimdScalarMathTest.acos 28: [ OK ] SimdScalarMathTest.acos (0 ms) 28: [ RUN ] SimdScalarMathTest.atan 28: [ OK ] SimdScalarMathTest.atan (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2 28: [ OK ] SimdScalarMathTest.atan2 (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrection 28: [ OK ] SimdScalarMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrection 28: [ OK ] SimdScalarMathTest.pmePotentialCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdScalarMathTest.invsqrtPairSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.invSingleAccuracy 28: [ OK ] SimdScalarMathTest.invSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy 28: [ OK ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.logSingleAccuracy 28: [ OK ] SimdScalarMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2SingleAccuracy 28: [ OK ] SimdScalarMathTest.exp2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.expSingleAccuracy 28: [ OK ] SimdScalarMathTest.expSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfcSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfcSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sincosSingleAccuracy 28: [ OK ] SimdScalarMathTest.sincosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sinSingleAccuracy 28: [ OK ] SimdScalarMathTest.sinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.cosSingleAccuracy 28: [ OK ] SimdScalarMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.tanSingleAccuracy 28: [ OK ] SimdScalarMathTest.tanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.asinSingleAccuracy 28: [ OK ] SimdScalarMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.acosSingleAccuracy 28: [ OK ] SimdScalarMathTest.acosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atanSingleAccuracy 28: [ OK ] SimdScalarMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2SingleAccuracy 28: [ OK ] SimdScalarMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 28: [----------] 37 tests from SimdScalarMathTest (4 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 288 tests from 22 test cases ran. (55 ms total) 28: [ PASSED ] 288 tests. 28/31 Test #28: SimdUnitTests .................... Passed 0.35 sec test 29 Start 29: CompatibilityHelpersTests 29: Test command: /<>/build/openmpi/bin/compat-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/CompatibilityHelpersTests.xml" 29: Test timeout computed to be: 30 29: [==========] Running 170 tests from 12 test cases. 29: [----------] Global test environment set-up. 29: [----------] 45 tests from OptionalTest 29: [ RUN ] OptionalTest.UnionCanContainNonPodTypes 29: [ OK ] OptionalTest.UnionCanContainNonPodTypes (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructEmpty 29: [ OK ] OptionalTest.CanDefaultConstructEmpty (0 ms) 29: [ RUN ] OptionalTest.CanConstructFromNullopt 29: [ OK ] OptionalTest.CanConstructFromNullopt (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType 29: [ OK ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteral 29: [ OK ] OptionalTest.CanCopyConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteralConverting 29: [ OK ] OptionalTest.CanCopyConstructFromLiteralConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValue 29: [ OK ] OptionalTest.CanCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValueConverting 29: [ OK ] OptionalTest.CanCopyConstructFromValueConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValue 29: [ OK ] OptionalTest.CanMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceConstructFromLiteral 29: [ OK ] OptionalTest.CanInPlaceConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanAssignNulloptToDisengage 29: [ OK ] OptionalTest.CanAssignNulloptToDisengage (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromLiteral 29: [ OK ] OptionalTest.CanCopyAssignFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromValue 29: [ OK ] OptionalTest.CanCopyAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignFromValue 29: [ OK ] OptionalTest.CanMoveAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanResetContent 29: [ OK ] OptionalTest.CanResetContent (0 ms) 29: [ RUN ] OptionalTest.ProvidesRelationalOperators 29: [ OK ] OptionalTest.ProvidesRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.ProvidesMixedTypeRelationalOperators 29: [ OK ] OptionalTest.ProvidesMixedTypeRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.CanProduceHash 29: [ OK ] OptionalTest.CanProduceHash (0 ms) 29: [ RUN ] OptionalTest.ShowAlignmentDependingOnBaseType 29: alignment_of: 1 29: alignment_of: 2 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 16 29: alignment_of: 1 29: [ OK ] OptionalTest.ShowAlignmentDependingOnBaseType (0 ms) 29: [ RUN ] OptionalTest.ShowSizeDependingOnBaseType 29: sizeof( nonstd::optional_lite::detail::storage_t ): 1 29: sizeof( optional ): 2 (1) 29: sizeof( optional ): 4 (2) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 32 (16) 29: sizeof( optional ): 2 (1) 29: [ OK ] OptionalTest.ShowSizeDependingOnBaseType (0 ms) 29: [----------] 45 tests from OptionalTest (1 ms total) 29: 29: [----------] 7 tests from MakeOptionalTest 29: [ RUN ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] MakeOptionalTest.CanCopyConstruct 29: [ OK ] MakeOptionalTest.CanCopyConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanMoveConstruct 29: [ OK ] MakeOptionalTest.CanMoveConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments (0 ms) 29: [----------] 7 tests from MakeOptionalTest (1 ms total) 29: 29: [----------] 4 tests from OptionalMemberSwapTest 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged (0 ms) 29: [----------] 4 tests from OptionalMemberSwapTest (0 ms total) 29: 29: [----------] 4 tests from OptionalImplicitValueTest 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueNonConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst (0 ms) 29: [----------] 4 tests from OptionalImplicitValueTest (0 ms total) 29: 29: [----------] 20 tests from OptionalIntValueTest 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool 29: [ OK ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged (0 ms) 29: [----------] 20 tests from OptionalIntValueTest (1 ms total) 29: 29: [----------] 1 test from NotNullConstruction 29: [ RUN ] NotNullConstruction.Works 29: [ OK ] NotNullConstruction.Works (0 ms) 29: [----------] 1 test from NotNullConstruction (0 ms total) 29: 29: [----------] 1 test from NotNullCasting 29: [ RUN ] NotNullCasting.Works 29: [ OK ] NotNullCasting.Works (0 ms) 29: [----------] 1 test from NotNullCasting (0 ms total) 29: 29: [----------] 1 test from NotNullAssignment 29: [ RUN ] NotNullAssignment.Works 29: [ OK ] NotNullAssignment.Works (0 ms) 29: [----------] 1 test from NotNullAssignment (0 ms total) 29: 29: [----------] 1 test from MakeNotNull 29: [ RUN ] MakeNotNull.Works 29: [ OK ] MakeNotNull.Works (0 ms) 29: [----------] 1 test from MakeNotNull (0 ms total) 29: 29: [----------] 1 test from NotNull 29: [ RUN ] NotNull.WorksInContainers 29: [ OK ] NotNull.WorksInContainers (0 ms) 29: [----------] 1 test from NotNull (0 ms total) 29: 29: [----------] 80 tests from StringViewTest 29: [ RUN ] StringViewTest.CanDefaultConstructEmptyView 29: [ OK ] StringViewTest.CanDefaultConstructEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromPointerAndSize 29: [ OK ] StringViewTest.CanConstructFromPointerAndSize (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromCString 29: [ OK ] StringViewTest.CanConstructFromCString (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.AllowForwardIteration 29: [ OK ] StringViewTest.AllowForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstForwardIteration 29: [ OK ] StringViewTest.AllowConstForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowReverseIteration 29: [ OK ] StringViewTest.AllowReverseIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstReverseIteration 29: [ OK ] StringViewTest.AllowConstReverseIteration (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaSize 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaSize (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaLength 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaLength (0 ms) 29: [ RUN ] StringViewTest.CanObtainMaxSizeViaMaxSize 29: [ OK ] StringViewTest.CanObtainMaxSizeViaMaxSize (0 ms) 29: [ RUN ] StringViewTest.CanCheckForEmptyStringWithEmpty 29: [ OK ] StringViewTest.CanCheckForEmptyStringWithEmpty (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaArrayIndex 29: [ OK ] StringViewTest.CanAccessElementViaArrayIndex (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaAt 29: [ OK ] StringViewTest.CanAccessElementViaAt (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsAccess 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsAccess (0 ms) 29: [ RUN ] StringViewTest.CanAccessAllElementsViaData 29: [ OK ] StringViewTest.CanAccessAllElementsViaData (0 ms) 29: [ RUN ] StringViewTest.DataFromEmptyStringIsNullptr 29: [ OK ] StringViewTest.DataFromEmptyStringIsNullptr (0 ms) 29: [ RUN ] StringViewTest.CanRemovePrefix 29: [ OK ] StringViewTest.CanRemovePrefix (0 ms) 29: [ RUN ] StringViewTest.CanRemoveSuffix 29: [ OK ] StringViewTest.CanRemoveSuffix (0 ms) 29: [ RUN ] StringViewTest.CanSwapWithOtherView 29: [ OK ] StringViewTest.CanSwapWithOtherView (0 ms) 29: [ RUN ] StringViewTest.CanCopySubstringWithCopy 29: [ OK ] StringViewTest.CanCopySubstringWithCopy (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsCopy 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsCopy (0 ms) 29: [ RUN ] StringViewTest.CanObtainSubstringWithSubstr 29: [ OK ] StringViewTest.CanObtainSubstringWithSubstr (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsSubstr 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsSubstr (0 ms) 29: [ RUN ] StringViewTest.CanLexicallyCompareViewWithCompare 29: [ OK ] StringViewTest.CanLexicallyCompareViewWithCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareEmptyViewsWIthCompare 29: [ OK ] StringViewTest.CanCompareEmptyViewsWIthCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixViewViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixViewViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith (1 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCStringViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCStringViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixViewViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixViewViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCStringViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCStringViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharacter 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNotFoundCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNotFoundCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSV 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SV 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCompareToViews 29: [ OK ] StringViewTest.CanCompareToViews (0 ms) 29: [ RUN ] StringViewTest.CanCompareViewToImplicitlyConvertedView 29: [ OK ] StringViewTest.CanCompareViewToImplicitlyConvertedView (0 ms) 29: [ RUN ] StringViewTest.EmptyViewsCompareAsEqual 29: [ OK ] StringViewTest.EmptyViewsCompareAsEqual (0 ms) 29: [ RUN ] StringViewTest.CanPrintViewToPutputStream 29: [ OK ] StringViewTest.CanPrintViewToPutputStream (0 ms) 29: [ RUN ] StringViewTest.HashOfViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfWStringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfWStringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString (0 ms) 29: [----------] 80 tests from StringViewTest (5 ms total) 29: 29: [----------] 5 tests from StringViewExtensionTest 29: [ RUN ] StringViewExtensionTest.CanConstructViewFromString 29: [ OK ] StringViewExtensionTest.CanConstructViewFromString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToString 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView (0 ms) 29: [----------] 5 tests from StringViewExtensionTest (0 ms total) 29: 29: [----------] Global test environment tear-down 29: [==========] 170 tests from 12 test cases ran. (10 ms total) 29: [ PASSED ] 170 tests. 29/31 Test #29: CompatibilityHelpersTests ........ Passed 0.30 sec test 30 Start 30: FileIOTests 30: Test command: /<>/build/openmpi/bin/fileio-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/FileIOTests.xml" 30: Test timeout computed to be: 30 30: [==========] Running 33 tests from 8 test cases. 30: [----------] Global test environment set-up. 30: [----------] 2 tests from FileMD5Test 30: [ RUN ] FileMD5Test.CanComputeMD5 30: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 30: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 30: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) 30: [----------] 2 tests from FileMD5Test (1 ms total) 30: 30: [----------] 3 tests from MrcSerializer 30: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 30: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 30: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize 30: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 30: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 30: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (0 ms) 30: [----------] 3 tests from MrcSerializer (0 ms total) 30: 30: [----------] 4 tests from MrcDensityMap 30: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 30: [ OK ] MrcDensityMap.RoundTripIsIdempotent (1 ms) 30: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent 30: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (0 ms) 30: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 30: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 30: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 30: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 30: [----------] 4 tests from MrcDensityMap (2 ms total) 30: 30: [----------] 8 tests from MrcDensityMapHeaderTest 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader 30: [ OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsCorrect 30: [ OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid 30: [ OK ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectExtents 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.IsSane 30: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) 30: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 30: 30: [----------] 9 tests from ReadTest 30: [ RUN ] ReadTest.get_eint_ReadsInteger 30: [ OK ] ReadTest.get_eint_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_eint_WarnsAboutFloat 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side '0.8' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint_WarnsAboutFloat (0 ms) 30: [ RUN ] ReadTest.get_eint_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint_WarnsAboutString (0 ms) 30: [ RUN ] ReadTest.get_eint64_ReadsInteger 30: [ OK ] ReadTest.get_eint64_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_eint64_WarnsAboutFloat 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side '0.8' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint64_WarnsAboutFloat (0 ms) 30: [ RUN ] ReadTest.get_eint64_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint64_WarnsAboutString (1 ms) 30: [ RUN ] ReadTest.get_ereal_ReadsInteger 30: [ OK ] ReadTest.get_ereal_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_ereal_ReadsFloat 30: [ OK ] ReadTest.get_ereal_ReadsFloat (0 ms) 30: [ RUN ] ReadTest.get_ereal_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not a 30: real value 30: 30: 30: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 30: [----------] 9 tests from ReadTest (1 ms total) 30: 30: [----------] 1 test from FileIOXdrSerializerTest 30: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect 30: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) 30: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) 30: 30: [----------] 2 tests from TngTest 30: [ RUN ] TngTest.CanOpenTngFile 30: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 30: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 30: [ OK ] TngTest.CanOpenTngFile (0 ms) 30: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal 30: [ OK ] TngTest.CloseBeforeOpenIsNotFatal (0 ms) 30: [----------] 2 tests from TngTest (0 ms total) 30: 30: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (1 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (1 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) 30: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 33 tests from 8 test cases ran. (6 ms total) 30: [ PASSED ] 33 tests. 30/31 Test #30: FileIOTests ...................... Passed 0.30 sec test 31 Start 31: SelectionUnitTests 31: Test command: /<>/build/openmpi/bin/selection-test "--gtest_output=xml:/<>/build/openmpi/Testing/Temporary/SelectionUnitTests.xml" 31: Test timeout computed to be: 30 31: [==========] Running 192 tests from 11 test cases. 31: [----------] Global test environment set-up. 31: [----------] 1 test from IndexGroupTest 31: [ RUN ] IndexGroupTest.RemovesDuplicates 31: [ OK ] IndexGroupTest.RemovesDuplicates (0 ms) 31: [----------] 1 test from IndexGroupTest (0 ms total) 31: 31: [----------] 15 tests from IndexBlockTest 31: [ RUN ] IndexBlockTest.CreatesUnknownBlock 31: [ OK ] IndexBlockTest.CreatesUnknownBlock (1 ms) 31: [ RUN ] IndexBlockTest.CreatesAtomBlock 31: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 31: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 31: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 31: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (1 ms) 31: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 31: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 31: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesSingleBlock 31: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 31: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (1 ms) 31: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive 31: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 31: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) 31: [----------] 15 tests from IndexBlockTest (3 ms total) 31: 31: [----------] 11 tests from IndexMapTest 31: [ RUN ] IndexMapTest.InitializesAtomBlock 31: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 31: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 31: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (1 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 31: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 31: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 31: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 31: [ RUN ] IndexMapTest.InitializesMoleculeBlock 31: [ OK ] IndexMapTest.InitializesMoleculeBlock (1 ms) 31: [ RUN ] IndexMapTest.MapsSingleBlock 31: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 31: [ RUN ] IndexMapTest.MapsResidueBlocks 31: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 31: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 31: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (1 ms) 31: [ RUN ] IndexMapTest.HandlesMultipleRequests 31: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) 31: [----------] 11 tests from IndexMapTest (3 ms total) 31: 31: [----------] 3 tests from IndexGroupsAndNamesTest 31: [ RUN ] IndexGroupsAndNamesTest.containsNames 31: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 31: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing 31: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (0 ms) 31: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 31: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (0 ms) 31: [----------] 3 tests from IndexGroupsAndNamesTest (0 ms total) 31: 31: [----------] 15 tests from NeighborhoodSearchTest 31: [ RUN ] NeighborhoodSearchTest.SimpleSearch 31: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 31: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchBox 31: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 31: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 31: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 31: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 31: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 31: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch 31: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 31: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC 31: [ OK ] NeighborhoodSearchTest.HandlesNoPBC (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesNullPBC 31: [ OK ] NeighborhoodSearchTest.HandlesNullPBC (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 31: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions 31: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 31: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (1 ms) 31: [----------] 15 tests from NeighborhoodSearchTest (61 ms total) 31: 31: [----------] 12 tests from PositionCalculationTest 31: [ RUN ] PositionCalculationTest.ComputesAtomPositions 31: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 31: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (1 ms) 31: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 31: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 31: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 31: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (1 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 31: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 31: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionMask 31: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 31: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (1 ms) 31: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 31: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 31: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 31: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (1 ms) 31: [----------] 12 tests from PositionCalculationTest (4 ms total) 31: 31: [----------] 29 tests from SelectionCollectionTest 31: [ RUN ] SelectionCollectionTest.HandlesNoSelections 31: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 31: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 31: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 31: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 31: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 31: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 31: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 31: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 31: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 31: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 31: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 31: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 31: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (1 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) 31: [----------] 29 tests from SelectionCollectionTest (8 ms total) 31: 31: [----------] 14 tests from SelectionCollectionInteractiveTest 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 31: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 31: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 31: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 31: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 31: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 31: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (1 ms) 31: [----------] 14 tests from SelectionCollectionInteractiveTest (6 ms total) 31: 31: [----------] 66 tests from SelectionCollectionDataTest 31: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 31: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 31: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResnr 31: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 31: [ OK ] SelectionCollectionDataTest.HandlesResIndex (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 31: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 31: [ OK ] SelectionCollectionDataTest.HandlesAtomname (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 31: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 31: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesChain 31: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMass 31: [ OK ] SelectionCollectionDataTest.HandlesMass (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesCharge 31: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 31: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 31: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 31: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBeta 31: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResname 31: [ OK ] SelectionCollectionDataTest.HandlesResname (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 31: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 31: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (3 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 31: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (2 ms) 31: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 31: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) 31: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 31: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 31: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 31: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 31: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 31: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 31: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 31: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 31: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 31: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 31: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 31: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 31: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 31: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 31: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 31: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 31: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 31: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 31: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 31: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 31: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 31: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 31: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 31: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 31: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 31: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 31: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 31: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 31: [----------] 66 tests from SelectionCollectionDataTest (43 ms total) 31: 31: [----------] 17 tests from SelectionOptionTest 31: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 31: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 31: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 31: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 31: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksEmptySelections 31: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections 31: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (1 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooManySelections 31: [ OK ] SelectionOptionTest.HandlesTooManySelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 31: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 31: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesAdjuster 31: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 31: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 31: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 31: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (1 ms) 31: [----------] 17 tests from SelectionOptionTest (4 ms total) 31: 31: [----------] 9 tests from SelectionFileOptionTest 31: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile 31: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 31: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile 31: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 31: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 31: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (1 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 31: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 31: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 31: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 31: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) 31: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 31: 31: [----------] Global test environment tear-down 31: [==========] 192 tests from 11 test cases ran. (133 ms total) 31: [ PASSED ] 192 tests. 31/31 Test #31: SelectionUnitTests ............... Passed 0.42 sec 100% tests passed, 0 tests failed out of 31 Label Time Summary: GTest = 10.18 sec*proc (31 tests) MpiTest = 1.08 sec*proc (3 tests) UnitTest = 10.18 sec*proc (31 tests) Total Test time (real) = 10.34 sec /usr/bin/make -j4 -C build/openmpi-dp tests make[1]: Entering directory '/<>/build/openmpi-dp' /usr/bin/cmake -S/<> -B/<>/build/openmpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests make[2]: Entering directory '/<>/build/openmpi-dp' /usr/bin/cmake -S/<> -B/<>/build/openmpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/openmpi-dp/CMakeFiles 97 /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/selection /<>/build/openmpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Leaving directory '/<>/build/openmpi-dp' make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/<>/build/openmpi-dp' make[4]: Entering directory '/<>/build/openmpi-dp' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/<>/build/openmpi-dp' make[4]: Entering directory '/<>/build/openmpi-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/<>/build/openmpi-dp' [ 0%] Built target lmfit_objlib [ 1%] Built target thread_mpi [ 0%] Built target scanner /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/depend make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/linearalgebra /<>/build/openmpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/modularsimulator /<>/build/openmpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/<>/build/openmpi-dp' make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googletest /<>/build/openmpi-dp /<>/build/openmpi-dp/src/external/googletest/googlemock/gtest /<>/build/openmpi-dp/src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/openmpi-dp' make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build [ 3%] Built target tng_io_obj make[4]: Entering directory '/<>/build/openmpi-dp' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/<>/build/openmpi-dp' make[4]: Entering directory '/<>/build/openmpi-dp' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/<>/build/openmpi-dp' [ 3%] Built target linearalgebra [ 5%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend Scanning dependencies of target gtest make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build.make src/external/googletest/googlemock/gtest/CMakeFiles/gtest.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/external/googletest/googlemock/gtest && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/googletest/googletest/include -I/<>/src/external/googletest/googletest -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -std=c++14 -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /<>/src/external/googletest/googletest/src/gtest-all.cc make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/<>/build/openmpi-dp' [ 72%] Built target libgromacs cd /<>/build/openmpi-dp/src/external/googletest/googlemock/gtest && /usr/bin/cmake -P CMakeFiles/gtest.dir/cmake_clean_target.cmake cd /<>/build/openmpi-dp/src/external/googletest/googlemock/gtest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../../lib/libgtest.a CMakeFiles/gtest.dir/src/gtest-all.cc.o /usr/bin/ranlib ../../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 72%] Built target gtest /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/external/googletest/googlemock /<>/build/openmpi-dp /<>/build/openmpi-dp/src/external/googletest/googlemock /<>/build/openmpi-dp/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake --color= Scanning dependencies of target gmock make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/external/googletest/googlemock && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DGTEST_CAN_STREAM_RESULTS=0 -D_GNU_SOURCE=1 -I/<>/build/openmpi-dp/src -I/<>/src -I/<>/src/external/googletest/googlemock/include -I/<>/src/external/googletest/googlemock -I/<>/src/external/googletest/googletest -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wshadow -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -std=c++14 -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /<>/src/external/googletest/googlemock/src/gmock-all.cc cd /<>/build/openmpi-dp/src/external/googletest/googlemock && /usr/bin/cmake -P CMakeFiles/gmock.dir/cmake_clean_target.cmake cd /<>/build/openmpi-dp/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmock.a CMakeFiles/gmock.dir/src/gmock-all.cc.o /usr/bin/ranlib ../../../../lib/libgmock.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 73%] Built target gmock /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils /<>/build/openmpi-dp /<>/build/openmpi-dp/src/testutils /<>/build/openmpi-dp/src/testutils/CMakeFiles/testutils.dir/DependInfo.cmake --color= Scanning dependencies of target testutils make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/testutils/CMakeFiles/testutils.dir/build.make src/testutils/CMakeFiles/testutils.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/cmdlinetest.cpp.o -c /<>/src/testutils/cmdlinetest.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/conftest.cpp.o -c /<>/src/testutils/conftest.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/filematchers.cpp.o -c /<>/src/testutils/filematchers.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/interactivetest.cpp.o -c /<>/src/testutils/interactivetest.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/loggertest.cpp.o -c /<>/src/testutils/loggertest.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpi_printer.cpp.o -c /<>/src/testutils/mpi_printer.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/mpitest.cpp.o -c /<>/src/testutils/mpitest.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata.cpp.o -c /<>/src/testutils/refdata.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/refdata_xml.cpp.o -c /<>/src/testutils/refdata_xml.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/simulationdatabase.cpp.o -c /<>/src/testutils/simulationdatabase.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stdiohelper.cpp.o -c /<>/src/testutils/stdiohelper.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/stringtest.cpp.o -c /<>/src/testutils/stringtest.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testasserts.cpp.o -c /<>/src/testutils/testasserts.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfilemanager.cpp.o -c /<>/src/testutils/testfilemanager.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testfileredirector.cpp.o -c /<>/src/testutils/testfileredirector.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testinit.cpp.o -c /<>/src/testutils/testinit.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testmatchers.cpp.o -c /<>/src/testutils/testmatchers.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/testoptions.cpp.o -c /<>/src/testutils/testoptions.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/textblockmatchers.cpp.o -c /<>/src/testutils/textblockmatchers.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o -c /<>/src/testutils/tprfilegenerator.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/xvgtest.cpp.o -c /<>/src/testutils/xvgtest.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o -c /<>/src/external/tinyxml2/tinyxml2.cpp cd /<>/build/openmpi-dp/src/testutils && /usr/bin/cmake -P CMakeFiles/testutils.dir/cmake_clean_target.cmake cd /<>/build/openmpi-dp/src/testutils && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils.dir/link.txt --verbose=1 /usr/bin/ar qc ../../lib/libtestutils.a CMakeFiles/testutils.dir/cmdlinetest.cpp.o CMakeFiles/testutils.dir/conftest.cpp.o CMakeFiles/testutils.dir/filematchers.cpp.o CMakeFiles/testutils.dir/interactivetest.cpp.o CMakeFiles/testutils.dir/loggertest.cpp.o CMakeFiles/testutils.dir/mpi_printer.cpp.o CMakeFiles/testutils.dir/mpitest.cpp.o CMakeFiles/testutils.dir/refdata.cpp.o CMakeFiles/testutils.dir/refdata_xml.cpp.o CMakeFiles/testutils.dir/simulationdatabase.cpp.o CMakeFiles/testutils.dir/stdiohelper.cpp.o CMakeFiles/testutils.dir/stringtest.cpp.o CMakeFiles/testutils.dir/testasserts.cpp.o CMakeFiles/testutils.dir/testfilemanager.cpp.o CMakeFiles/testutils.dir/testfileredirector.cpp.o CMakeFiles/testutils.dir/testinit.cpp.o CMakeFiles/testutils.dir/testmatchers.cpp.o CMakeFiles/testutils.dir/testoptions.cpp.o CMakeFiles/testutils.dir/textblockmatchers.cpp.o CMakeFiles/testutils.dir/tprfilegenerator.cpp.o CMakeFiles/testutils.dir/xvgtest.cpp.o CMakeFiles/testutils.dir/__/external/tinyxml2/tinyxml2.cpp.o /usr/bin/ranlib ../../lib/libtestutils.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 75%] Built target testutils /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/testutils/tests /<>/build/openmpi-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/testutils/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/testutils/tests /<>/build/openmpi-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/selection/tests /<>/build/openmpi-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/utility/tests /<>/build/openmpi-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target testutils-mpi-test Scanning dependencies of target testutils-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o -c /<>/src/testutils/tests/mpitest.cpp make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /<>/src/testutils/tests/interactivetest.cpp Scanning dependencies of target utility-mpi-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp Scanning dependencies of target selection-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /<>/src/gromacs/selection/tests/indexutil.cpp cd /<>/build/openmpi-dp/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 76%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/utility/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/utility/tests /<>/build/openmpi-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake --color= Scanning dependencies of target utility-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /<>/src/gromacs/utility/tests/alignedallocator.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 76%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdlib/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/mdlib/tests /<>/build/openmpi-dp/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdlib-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /<>/src/gromacs/mdlib/tests/calc_verletbuf.cpp cd /<>/build/openmpi-dp/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /<>/src/testutils/tests/refdata_tests.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /<>/src/gromacs/mdlib/tests/constr.cpp cd /<>/build/openmpi-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/nbsearch.cpp.o -c /<>/src/gromacs/selection/tests/nbsearch.cpp cd /<>/build/openmpi-dp/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -c /<>/src/testutils/tests/testasserts_tests.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /<>/src/gromacs/utility/tests/arrayref.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestdata.cpp cd /<>/build/openmpi-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /<>/src/gromacs/selection/tests/poscalc.cpp cd /<>/build/openmpi-dp/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /<>/src/testutils/tests/xvgtest_tests.cpp cd /<>/build/openmpi-dp/src/testutils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/testutils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/testutils/../external/tinyxml2 -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/constrtestrunners.cpp cd /<>/build/openmpi-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /<>/src/gromacs/selection/tests/selectioncollection.cpp cd /<>/build/openmpi-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/testutils-test.dir/interactivetest.cpp.o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 76%] Built target testutils-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/applied_forces/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/applied_forces/tests /<>/build/openmpi-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target applied_forces-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfitting.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /<>/src/gromacs/mdlib/tests/ebin.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /<>/src/gromacs/mdlib/tests/energyoutput.cpp cd /<>/build/openmpi-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingoptions.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrog.cpp cd /<>/build/openmpi-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /<>/src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp cd /<>/build/openmpi-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /<>/src/gromacs/applied_forces/tests/electricfield.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestdata.cpp cd /<>/build/openmpi-dp/src/gromacs/applied_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp cd /<>/build/openmpi-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/applied_forces-test.dir/densityfitting.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingoptions.cpp.o CMakeFiles/applied_forces-test.dir/densityfittingamplitudelookup.cpp.o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /<>/src/gromacs/selection/tests/selectionoption.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /<>/src/gromacs/mdlib/tests/settle.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 76%] Built target applied_forces-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/listed_forces/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/listed_forces/tests /<>/build/openmpi-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake --color= Scanning dependencies of target listed_forces-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/listed_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /<>/src/gromacs/listed_forces/tests/bonded.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestdata.cpp cd /<>/build/openmpi-dp/src/gromacs/listed_forces/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o -c /<>/src/gromacs/mdlib/tests/settletestrunners.cpp cd /<>/build/openmpi-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/listed_forces-test.dir/bonded.cpp.o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /<>/src/gromacs/mdlib/tests/shake.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 77%] Built target listed_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test-shared make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /<>/src/gromacs/onlinehelp/tests/mock_helptopic.cpp cd /<>/build/openmpi-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /<>/src/gromacs/selection/tests/toputils.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /<>/src/gromacs/mdlib/tests/simulationsignal.cpp cd /<>/build/openmpi-dp/src/gromacs/selection/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/selection/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake cd /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o /usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 77%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/domdec/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/domdec/tests /<>/build/openmpi-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake --color= Scanning dependencies of target domdec-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/domdec/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /<>/src/gromacs/domdec/tests/hashedmap.cpp cd /<>/build/openmpi-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/selection-test.dir/indexutil.cpp.o CMakeFiles/selection-test.dir/nbsearch.cpp.o CMakeFiles/selection-test.dir/poscalc.cpp.o CMakeFiles/selection-test.dir/selectioncollection.cpp.o CMakeFiles/selection-test.dir/selectionoption.cpp.o CMakeFiles/selection-test.dir/toputils.cpp.o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroups.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 78%] Built target selection-test cd /<>/build/openmpi-dp/src/gromacs/domdec/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /<>/src/gromacs/domdec/tests/localatomsetmanager.cpp cd /<>/build/openmpi-dp/src/gromacs/domdec/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/domdec/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /<>/src/gromacs/utility/tests/bitmask32.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /<>/src/gromacs/mdlib/tests/updategroupscog.cpp cd /<>/build/openmpi-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/domdec-test.dir/hashedmap.cpp.o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 78%] Built target domdec-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/ewald/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/ewald/tests /<>/build/openmpi-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake --color= Scanning dependencies of target ewald-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmebsplinetest.cpp cd /<>/build/openmpi-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /<>/src/gromacs/ewald/tests/pmegathertest.cpp cd /<>/build/openmpi-dp/src/gromacs/mdlib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlib-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o CMakeFiles/mdlib-test.dir/constr.cpp.o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o CMakeFiles/mdlib-test.dir/ebin.cpp.o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o CMakeFiles/mdlib-test.dir/settle.cpp.o CMakeFiles/mdlib-test.dir/settletestdata.cpp.o CMakeFiles/mdlib-test.dir/settletestrunners.cpp.o CMakeFiles/mdlib-test.dir/shake.cpp.o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o CMakeFiles/mdlib-test.dir/updategroups.cpp.o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdlib-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /<>/src/gromacs/utility/tests/bitmask64.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/bitmask128.cpp.o -c /<>/src/gromacs/utility/tests/bitmask128.cpp cd /<>/build/openmpi-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesolvetest.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 80%] Built target mdlib-test /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fft/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/fft/tests /<>/build/openmpi-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake --color= Scanning dependencies of target fft-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/fft/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/fft.cpp.o -c /<>/src/gromacs/fft/tests/fft.cpp cd /<>/build/openmpi-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /<>/src/gromacs/ewald/tests/pmesplinespreadtest.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /<>/src/gromacs/utility/tests/cstringutil.cpp cd /<>/build/openmpi-dp/src/gromacs/fft/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fft/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /<>/src/gromacs/utility/tests/defaultinitializationallocator.cpp cd /<>/build/openmpi-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fft-test.dir/fft.cpp.o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 80%] Built target fft-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/gpu_utils/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/gpu_utils/tests /<>/build/openmpi-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake --color= Scanning dependencies of target gpu_utils-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/gputest.cpp.o -c /<>/src/gromacs/gpu_utils/tests/gputest.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /<>/src/gromacs/utility/tests/enumerationhelpers.cpp cd /<>/build/openmpi-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /<>/src/gromacs/gpu_utils/tests/clfftinitializer.cpp cd /<>/build/openmpi-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /<>/src/gromacs/ewald/tests/pmetestcommon.cpp cd /<>/build/openmpi-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /<>/src/gromacs/gpu_utils/tests/hostallocator.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /<>/src/gromacs/utility/tests/fixedcapacityvector.cpp cd /<>/build/openmpi-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o -c /<>/src/gromacs/ewald/tests/testhardwarecontexts.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /<>/src/gromacs/utility/tests/inmemoryserializer.cpp cd /<>/build/openmpi-dp/src/gromacs/ewald/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /<>/src/gromacs/gpu_utils/tests/devicetransfers.cpp cd /<>/build/openmpi-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o CMakeFiles/ewald-test.dir/testhardwarecontexts.cpp.o CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreeserializer.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 81%] Built target ewald-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/hardware/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/hardware/tests /<>/build/openmpi-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake --color= Scanning dependencies of target hardware-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/hardware/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /<>/src/gromacs/hardware/tests/hardwaretopology.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /<>/src/gromacs/utility/tests/keyvaluetreetransform.cpp cd /<>/build/openmpi-dp/src/gromacs/hardware/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/hardware/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/logger.cpp.o -c /<>/src/gromacs/utility/tests/logger.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/mutex.cpp.o -c /<>/src/gromacs/utility/tests/mutex.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 81%] Built target hardware-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/math/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/math/tests /<>/build/openmpi-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake --color= Scanning dependencies of target math-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /<>/src/gromacs/math/tests/arrayrefwithpadding.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/path.cpp.o -c /<>/src/gromacs/utility/tests/path.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /<>/src/gromacs/utility/tests/physicalnodecommunicator.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /<>/src/gromacs/utility/tests/stringutil.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /<>/src/gromacs/utility/tests/textreader.cpp cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /<>/src/gromacs/math/tests/coordinatetransformation.cpp cd /<>/build/openmpi-dp/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/gpu_utils-test.dir/gputest.cpp.o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 81%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test-shared make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -std=c++14 -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /<>/src/gromacs/math/tests/densityfit.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /<>/src/gromacs/utility/tests/textwriter.cpp cd /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake cd /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o /usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 81%] Built target mdrunutility-test-shared cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /<>/src/gromacs/utility/tests/typetraits.cpp /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdspan/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/mdspan/tests /<>/build/openmpi-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdspan-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /<>/src/gromacs/mdspan/tests/accessor_policy.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/utility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extents.cpp.o -c /<>/src/gromacs/mdspan/tests/extents.cpp cd /<>/build/openmpi-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /<>/src/gromacs/mdspan/tests/extensions.cpp cd /<>/build/openmpi-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/utility-test.dir/alignedallocator.cpp.o CMakeFiles/utility-test.dir/arrayref.cpp.o CMakeFiles/utility-test.dir/bitmask32.cpp.o CMakeFiles/utility-test.dir/bitmask64.cpp.o CMakeFiles/utility-test.dir/bitmask128.cpp.o CMakeFiles/utility-test.dir/cstringutil.cpp.o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o CMakeFiles/utility-test.dir/logger.cpp.o CMakeFiles/utility-test.dir/mutex.cpp.o CMakeFiles/utility-test.dir/path.cpp.o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o CMakeFiles/utility-test.dir/stringutil.cpp.o CMakeFiles/utility-test.dir/textreader.cpp.o CMakeFiles/utility-test.dir/textwriter.cpp.o CMakeFiles/utility-test.dir/typetraits.cpp.o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/dofit.cpp.o -c /<>/src/gromacs/math/tests/dofit.cpp cd /<>/build/openmpi-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /<>/src/gromacs/mdspan/tests/layouts.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 84%] Built target utility-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/onlinehelp/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake --color= Scanning dependencies of target onlinehelp-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpformat.cpp cd /<>/build/openmpi-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /<>/src/gromacs/mdspan/tests/mdspan.cpp cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /<>/src/gromacs/math/tests/exponentialmovingaverage.cpp cd /<>/build/openmpi-dp/src/gromacs/mdspan/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpmanager.cpp /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/options/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/options/tests /<>/build/openmpi-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake --color= Scanning dependencies of target options-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /<>/src/gromacs/options/tests/abstractoptionstorage.cpp cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/functions.cpp.o -c /<>/src/gromacs/math/tests/functions.cpp cd /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /<>/src/gromacs/onlinehelp/tests/helpwritercontext.cpp cd /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /<>/src/gromacs/math/tests/gausstransform.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 85%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pbcutil/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/pbcutil/tests /<>/build/openmpi-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake --color= Scanning dependencies of target pbcutil-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbc.cpp cd /<>/build/openmpi-dp/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o -c /<>/src/gromacs/pbcutil/tests/pbcenums.cpp cd /<>/build/openmpi-dp/src/gromacs/pbcutil/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pbcutil-test.dir/pbc.cpp.o CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 85%] Built target pbcutil-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/random/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/random/tests /<>/build/openmpi-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake --color= Scanning dependencies of target random-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /<>/src/gromacs/random/tests/exponentialdistribution.cpp cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /<>/src/gromacs/options/tests/filenameoption.cpp cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /<>/src/gromacs/math/tests/densityfittingforce.cpp cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /<>/src/gromacs/random/tests/gammadistribution.cpp cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /<>/src/gromacs/options/tests/filenameoptionmanager.cpp cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /<>/src/gromacs/math/tests/invertmatrix.cpp cd /<>/build/openmpi-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o CMakeFiles/mdspan-test.dir/extents.cpp.o CMakeFiles/mdspan-test.dir/extensions.cpp.o CMakeFiles/mdspan-test.dir/layouts.cpp.o CMakeFiles/mdspan-test.dir/mdspan.cpp.o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/matrix.cpp.o -c /<>/src/gromacs/math/tests/matrix.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 86%] Built target mdspan-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/restraint/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/restraint/tests /<>/build/openmpi-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake --color= Scanning dependencies of target restraintpotential-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/restraint/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /<>/src/gromacs/restraint/tests/manager.cpp cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /<>/src/gromacs/random/tests/normaldistribution.cpp cd /<>/build/openmpi-dp/src/gromacs/restraint/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/restraint/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/restraintpotential-test.dir/manager.cpp.o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 86%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/tables/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/tables/tests /<>/build/openmpi-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake --color= Scanning dependencies of target table-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/tables/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /<>/src/gromacs/tables/tests/splinetable.cpp cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/seed.cpp.o -c /<>/src/gromacs/random/tests/seed.cpp cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/option.cpp.o -c /<>/src/gromacs/options/tests/option.cpp cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /<>/src/gromacs/math/tests/multidimarray.cpp cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /<>/src/gromacs/options/tests/optionsassigner.cpp cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /<>/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /<>/src/gromacs/math/tests/paddedvector.cpp cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/threefry.cpp.o -c /<>/src/gromacs/random/tests/threefry.cpp cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /<>/src/gromacs/options/tests/repeatingsection.cpp cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformintdistribution.cpp cd /<>/build/openmpi-dp/src/gromacs/tables/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/tables/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/table-test.dir/splinetable.cpp.o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /<>/src/gromacs/random/tests/uniformrealdistribution.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 86%] Built target table-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/taskassignment/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/taskassignment/tests /<>/build/openmpi-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake --color= Scanning dependencies of target taskassignment-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/taskassignment/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /<>/src/gromacs/taskassignment/tests/usergpuids.cpp cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /<>/src/gromacs/options/tests/timeunitmanager.cpp cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/random/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/random-test.dir/exponentialdistribution.cpp.o CMakeFiles/random-test.dir/gammadistribution.cpp.o CMakeFiles/random-test.dir/normaldistribution.cpp.o CMakeFiles/random-test.dir/seed.cpp.o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o CMakeFiles/random-test.dir/threefry.cpp.o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 87%] Built target random-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/topology/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/topology/tests /<>/build/openmpi-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake --color= Scanning dependencies of target topology-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/topology/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /<>/src/gromacs/topology/tests/exclusionblocks.cpp cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /<>/src/gromacs/options/tests/treesupport.cpp cd /<>/build/openmpi-dp/src/gromacs/taskassignment/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/topology/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /<>/src/gromacs/topology/tests/mtop.cpp cd /<>/build/openmpi-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /<>/src/gromacs/math/tests/vectypes.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 88%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/pulling/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/pulling/tests /<>/build/openmpi-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake --color= Scanning dependencies of target pull-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/pulling/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/pull.cpp.o -c /<>/src/gromacs/pulling/tests/pull.cpp cd /<>/build/openmpi-dp/src/gromacs/topology/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /<>/src/gromacs/topology/tests/symtab.cpp cd /<>/build/openmpi-dp/src/gromacs/pulling/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/pulling/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/pull-test.dir/pull.cpp.o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/topology/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/topology/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 89%] Built target pull-test /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/awh/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/awh/tests /<>/build/openmpi-dp/src/gromacs/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake --color= Scanning dependencies of target awh-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/awh/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/bias.cpp.o -c /<>/src/gromacs/awh/tests/bias.cpp cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/options/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/topology-test.dir/exclusionblocks.cpp.o CMakeFiles/topology-test.dir/mtop.cpp.o CMakeFiles/topology-test.dir/symtab.cpp.o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o CMakeFiles/options-test.dir/filenameoption.cpp.o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o CMakeFiles/options-test.dir/option.cpp.o CMakeFiles/options-test.dir/optionsassigner.cpp.o CMakeFiles/options-test.dir/repeatingsection.cpp.o CMakeFiles/options-test.dir/timeunitmanager.cpp.o CMakeFiles/options-test.dir/treesupport.cpp.o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/math/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 90%] Built target topology-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/simd/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/simd/tests /<>/build/openmpi-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake --color= Scanning dependencies of target simd-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o -c /<>/src/gromacs/simd/tests/bootstrap_loadstore.cpp cd /<>/build/openmpi-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o CMakeFiles/math-test.dir/densityfit.cpp.o CMakeFiles/math-test.dir/dofit.cpp.o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o CMakeFiles/math-test.dir/functions.cpp.o CMakeFiles/math-test.dir/gausstransform.cpp.o CMakeFiles/math-test.dir/densityfittingforce.cpp.o CMakeFiles/math-test.dir/invertmatrix.cpp.o CMakeFiles/math-test.dir/matrix.cpp.o CMakeFiles/math-test.dir/multidimarray.cpp.o CMakeFiles/math-test.dir/paddedvector.cpp.o CMakeFiles/math-test.dir/vectypes.cpp.o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 91%] Built target options-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/compat/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/compat/tests /<>/build/openmpi-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake --color= Scanning dependencies of target compat-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/compat/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -Wno-unused-member-function -o CMakeFiles/compat-test.dir/optional.cpp.o -c /<>/src/gromacs/compat/tests/optional.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/base.cpp.o -c /<>/src/gromacs/simd/tests/base.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 92%] Built target math-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/fileio/tests /<>/build/openmpi-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake --color= Scanning dependencies of target fileio-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/confio.cpp.o -c /<>/src/gromacs/fileio/tests/confio.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd.cpp.o -c /<>/src/gromacs/simd/tests/simd.cpp cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /<>/src/gromacs/fileio/tests/filemd5.cpp cd /<>/build/openmpi-dp/src/gromacs/awh/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /<>/src/gromacs/awh/tests/biasstate.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint.cpp cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /<>/src/gromacs/fileio/tests/mrcserializer.cpp cd /<>/build/openmpi-dp/src/gromacs/awh/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/grid.cpp.o -c /<>/src/gromacs/awh/tests/grid.cpp cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymap.cpp cd /<>/build/openmpi-dp/src/gromacs/awh/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/awh/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/awh/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /<>/src/gromacs/simd/tests/simd_floatingpoint_util.cpp cd /<>/build/openmpi-dp/src/gromacs/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/awh-test.dir/bias.cpp.o CMakeFiles/awh-test.dir/biasstate.cpp.o CMakeFiles/awh-test.dir/grid.cpp.o CMakeFiles/awh-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/awh-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /<>/src/gromacs/fileio/tests/mrcdensitymapheader.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 93%] Built target awh-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/commandline/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/commandline/tests /<>/build/openmpi-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake --color= Scanning dependencies of target commandline-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp cd /<>/build/openmpi-dp/src/gromacs/compat/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /<>/src/gromacs/compat/tests/pointers.cpp cd /<>/build/openmpi-dp/src/gromacs/compat/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/string_view.cpp.o -c /<>/src/gromacs/compat/tests/string_view.cpp cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /<>/src/gromacs/fileio/tests/readinp.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd_vector_operations.cpp cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /<>/src/gromacs/simd/tests/simd_math.cpp cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /<>/src/gromacs/fileio/tests/tngio.cpp cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/fileio/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/fileio-test.dir/confio.cpp.o CMakeFiles/fileio-test.dir/filemd5.cpp.o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o CMakeFiles/fileio-test.dir/readinp.cpp.o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o CMakeFiles/fileio-test.dir/tngio.cpp.o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 94%] Built target fileio-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-mpi-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp cd /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/compat/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/compat/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 94%] Built target mdrunutility-mpi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/mdrunutility/tests /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake --color= Scanning dependencies of target mdrunutility-test make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /<>/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /<>/build/openmpi-dp/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/compat-test.dir/optional.cpp.o CMakeFiles/compat-test.dir/pointers.cpp.o CMakeFiles/compat-test.dir/string_view.cpp.o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [ 95%] Built target compat-test cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineparser.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /<>/src/gromacs/simd/tests/simd_memory.cpp cd /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /<>/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 96%] Built target mdrunutility-test cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /<>/src/gromacs/commandline/tests/filenm.cpp cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /<>/src/gromacs/commandline/tests/pargs.cpp cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/commandline/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /<>/src/gromacs/simd/tests/simd_integer.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /<>/src/gromacs/simd/tests/simd4.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /<>/src/gromacs/simd/tests/simd4_floatingpoint.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /<>/src/gromacs/simd/tests/simd4_vector_operations.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /<>/src/gromacs/simd/tests/simd4_math.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /<>/src/gromacs/simd/tests/scalar.cpp cd /<>/build/openmpi-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o CMakeFiles/commandline-test.dir/filenm.cpp.o CMakeFiles/commandline-test.dir/pargs.cpp.o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgmock.a ../../../../lib/libgtest.a cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /<>/src/gromacs/simd/tests/scalar_util.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /<>/src/gromacs/simd/tests/scalar_math.cpp make[4]: Leaving directory '/<>/build/openmpi-dp' [ 97%] Built target commandline-test cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/mpicxx.openmpi -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/<>/build/openmpi-dp/src/gromacs/simd/tests/Testing/Temporary\" -I/<>/build/openmpi-dp/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/googletest/googlemock/include -isystem /<>/src/external/googletest/googletest/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp -std=c++14 -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /<>/src/testutils/unittest_main.cpp cd /<>/build/openmpi-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 /usr/bin/mpicxx.openmpi -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -L/usr/lib/openmpi/lib -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,now -Wl,--as-needed CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o CMakeFiles/simd-test.dir/base.cpp.o CMakeFiles/simd-test.dir/simd.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd_math.cpp.o CMakeFiles/simd-test.dir/simd_memory.cpp.o CMakeFiles/simd-test.dir/simd_integer.cpp.o CMakeFiles/simd-test.dir/simd4.cpp.o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o CMakeFiles/simd-test.dir/simd4_math.cpp.o CMakeFiles/simd-test.dir/scalar.cpp.o CMakeFiles/simd-test.dir/scalar_util.cpp.o CMakeFiles/simd-test.dir/scalar_math.cpp.o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mdrun_mpi_d.openmpi.a ../../../../lib/libgmock.a /usr/lib/x86_64-linux-gnu/libz.so /usr/lib/x86_64-linux-gnu/libhwloc.so -lrt /usr/lib/x86_64-linux-gnu/libfftw3.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so /usr/lib/x86_64-linux-gnu/libblas.so /usr/lib/x86_64-linux-gnu/liblapack.so -lm /usr/lib/gcc/x86_64-linux-gnu/9/libgomp.so ../../../../lib/libgtest.a make[4]: Leaving directory '/<>/build/openmpi-dp' [100%] Built target simd-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<> /<>/build/openmpi-dp /<>/build/openmpi-dp /<>/build/openmpi-dp/CMakeFiles/tests.dir/DependInfo.cmake --color= Scanning dependencies of target tests make[4]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/build make[4]: Entering directory '/<>/build/openmpi-dp' make[4]: Nothing to be done for 'CMakeFiles/tests.dir/build'. make[4]: Leaving directory '/<>/build/openmpi-dp' [100%] Built target tests make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/cmake -E cmake_progress_start /<>/build/openmpi-dp/CMakeFiles 0 make[2]: Leaving directory '/<>/build/openmpi-dp' make[1]: Leaving directory '/<>/build/openmpi-dp' (cd build/openmpi-dp ; LD_LIBRARY_PATH=/<>/build/openmpi-dp/lib \ OMPI_MCA_plm_rsh_agent=/bin/false \ OMPI_MCA_rmaps_base_oversubscribe=1 \ ctest -V || dpkg-architecture -i hurd-i386 || dpkg-architecture -i x32 ) UpdateCTestConfiguration from :/<>/build/openmpi-dp/DartConfiguration.tcl Parse Config file:/<>/build/openmpi-dp/DartConfiguration.tcl UpdateCTestConfiguration from :/<>/build/openmpi-dp/DartConfiguration.tcl Parse Config file:/<>/build/openmpi-dp/DartConfiguration.tcl Test project /<>/build/openmpi-dp Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 1 Start 1: TestUtilsUnitTests 1: Test command: /<>/build/openmpi-dp/bin/testutils-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/TestUtilsUnitTests.xml" 1: Test timeout computed to be: 30 1: [==========] Running 59 tests from 5 test cases. 1: [----------] Global test environment set-up. 1: [----------] 10 tests from InteractiveTestHelperTest 1: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession 1: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput 1: [ OK ] InteractiveTestHelperTest.ChecksSessionWithEquivalentOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsIncorrectOutput 1: [ OK ] InteractiveTestHelperTest.DetectsIncorrectOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (1 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 1: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 1: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 1: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) 1: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 1: 1: [----------] 34 tests from ReferenceDataTest 1: [ RUN ] ReferenceDataTest.HandlesSimpleData 1: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesFloatingPointData 1: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 1: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringBlockData 1: [ OK ] ReferenceDataTest.HandlesStringBlockData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesVectorData 1: [ OK ] ReferenceDataTest.HandlesVectorData (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceData 1: [ OK ] ReferenceDataTest.HandlesSequenceData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceOfCustomData 1: [ OK ] ReferenceDataTest.HandlesSequenceOfCustomData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectData 1: [ OK ] ReferenceDataTest.HandlesIncorrectData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesIncorrectDataType 1: [ OK ] ReferenceDataTest.HandlesIncorrectDataType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingData 1: [ OK ] ReferenceDataTest.HandlesMissingData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedData 1: [ OK ] ReferenceDataTest.HandlesUncheckedData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInSequence 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInSequence (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 1: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnys 1: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 1: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeExtraKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeMissingKey 1: [ OK ] ReferenceDataTest.HandlesKeyValueTreeMissingKey (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectValue 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectValue (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesAnysWithIncorrectType 1: [ OK ] ReferenceDataTest.HandlesAnysWithIncorrectType (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMissingReferenceDataFile 1: [ OK ] ReferenceDataTest.HandlesMissingReferenceDataFile (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 1: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 1: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 1: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 1: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices 1: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 1: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleNullIds (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds 1: [ OK ] ReferenceDataTest.HandlesMultipleComparisonsAgainstNullIds (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesReadingValues 1: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (1 ms) 1: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 1: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) 1: [----------] 34 tests from ReferenceDataTest (5 ms total) 1: 1: [----------] 7 tests from FloatingPointDifferenceTest 1: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues 1: [ OK ] FloatingPointDifferenceTest.HandlesEqualValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesFloatValues 1: [ OK ] FloatingPointDifferenceTest.HandlesFloatValues (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign 1: [ OK ] FloatingPointDifferenceTest.HandlesZerosOfDifferentSign (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero 1: [ OK ] FloatingPointDifferenceTest.HandlesSignComparisonWithZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferences 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferences (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero 1: [ OK ] FloatingPointDifferenceTest.HandlesUlpDifferenceAcrossZero (0 ms) 1: [ RUN ] FloatingPointDifferenceTest.HandlesNaN 1: [ OK ] FloatingPointDifferenceTest.HandlesNaN (0 ms) 1: [----------] 7 tests from FloatingPointDifferenceTest (0 ms total) 1: 1: [----------] 4 tests from FloatingPointToleranceTest 1: [ RUN ] FloatingPointToleranceTest.UlpTolerance 1: [ OK ] FloatingPointToleranceTest.UlpTolerance (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsFloatingPoint (0 ms) 1: [ RUN ] FloatingPointToleranceTest.RelativeToleranceAsUlp 1: [ OK ] FloatingPointToleranceTest.RelativeToleranceAsUlp (0 ms) 1: [ RUN ] FloatingPointToleranceTest.DefaultFloatTolerance 1: [ OK ] FloatingPointToleranceTest.DefaultFloatTolerance (0 ms) 1: [----------] 4 tests from FloatingPointToleranceTest (0 ms total) 1: 1: [----------] 4 tests from XvgTests 1: [ RUN ] XvgTests.CreateFile 1: [ OK ] XvgTests.CreateFile (0 ms) 1: [ RUN ] XvgTests.CheckMissing 1: [ OK ] XvgTests.CheckMissing (1 ms) 1: [ RUN ] XvgTests.CheckExtra 1: [ OK ] XvgTests.CheckExtra (0 ms) 1: [ RUN ] XvgTests.ReadIncorrect 1: [ OK ] XvgTests.ReadIncorrect (0 ms) 1: [----------] 4 tests from XvgTests (1 ms total) 1: 1: [----------] Global test environment tear-down 1: [==========] 59 tests from 5 test cases ran. (8 ms total) 1: [ PASSED ] 59 tests. 1/31 Test #1: TestUtilsUnitTests ............... Passed 0.31 sec test 2 Start 2: TestUtilsMpiUnitTests 2: Test command: /usr/bin/mpiexec.openmpi "-np" "2" "-host" "localhost" "/<>/build/openmpi-dp/bin/testutils-mpi-test" "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/TestUtilsMpiUnitTests.xml" 2: Test timeout computed to be: 30 2: [==========] Running 1 test from 1 test case. 2: [----------] Global test environment set-up. 2: [----------] 1 test from MpiSelfTest 2: [ RUN ] MpiSelfTest.Runs 2: [ OK ] MpiSelfTest.Runs (0 ms) 2: [----------] 1 test from MpiSelfTest (1 ms total) 2: 2: [----------] Global test environment tear-down 2: [==========] 1 test from 1 test case ran. (1 ms total) 2: [ PASSED ] 1 test. 2/31 Test #2: TestUtilsMpiUnitTests ............ Passed 0.30 sec test 3 Start 3: UtilityUnitTests 3: Test command: /<>/build/openmpi-dp/bin/utility-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/UtilityUnitTests.xml" 3: Test timeout computed to be: 30 3: [==========] Running 346 tests from 56 test cases. 3: [----------] Global test environment set-up. 3: [----------] 5 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/0.Move 3: [ OK ] AllocatorTest/0.Move (0 ms) 3: [ RUN ] AllocatorTest/0.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/0.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/0 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/1.Move 3: [ OK ] AllocatorTest/1.Move (0 ms) 3: [ RUN ] AllocatorTest/1.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/1.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/1 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/2, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/2.Move 3: [ OK ] AllocatorTest/2.Move (0 ms) 3: [ RUN ] AllocatorTest/2.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/2.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/2 (1 ms total) 3: 3: [----------] 5 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 3: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/3.Move 3: [ OK ] AllocatorTest/3.Move (0 ms) 3: [ RUN ] AllocatorTest/3.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/3.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/3 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/4, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/4.Move 3: [ OK ] AllocatorTest/4.Move (0 ms) 3: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/4 (0 ms total) 3: 3: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 3: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 3: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 3: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 3: [ RUN ] AllocatorTest/5.Move 3: [ OK ] AllocatorTest/5.Move (0 ms) 3: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 3: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 3: [----------] 5 tests from AllocatorTest/5 (0 ms total) 3: 3: [----------] 1 test from AllocatorUntypedTest 3: [ RUN ] AllocatorUntypedTest.Comparison 3: [ OK ] AllocatorUntypedTest.Comparison (0 ms) 3: [----------] 1 test from AllocatorUntypedTest (0 ms total) 3: 3: [----------] 1 test from EmptyArrayRefTest 3: [ RUN ] EmptyArrayRefTest.IsEmpty 3: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyArrayRefTest (0 ms total) 3: 3: [----------] 1 test from EmptyConstArrayRefTest 3: [ RUN ] EmptyConstArrayRefTest.IsEmpty 3: [ OK ] EmptyConstArrayRefTest.IsEmpty (0 ms) 3: [----------] 1 test from EmptyConstArrayRefTest (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/0.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/0.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/0.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/0 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/1.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/1.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/1.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/1 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/2.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/2.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/2.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/2 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/3.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/3.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/3.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/3 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/4, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/4.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/4.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/4.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/4 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/5, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/5.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/5.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/5.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/5 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/6, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/6.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/6.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/6.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/6 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/7, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/7.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/7.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/7.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/7 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/8, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/8.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/8.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/8.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/8 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/9, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/9.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/9.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/9 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/10.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/10.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/10 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/11, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/11.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/11.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/11.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/11 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/12, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/12.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/12.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/12.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/12 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/13, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/13.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/13.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/13.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/13 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/14, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/14.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/14.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/14 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithAssignmentWorks (1 ms) 3: [ RUN ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/15.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/15.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/15 (1 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/16, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/16.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/16.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/16 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/17.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/17.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/17 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/18, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/18.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/18.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/18.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/18 (0 ms total) 3: 3: [----------] 9 tests from ArrayRefTest/19, where TypeParam = gmx::ArrayRef 3: [ RUN ] ArrayRefTest/19.MakeWithAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks 3: [ OK ] ArrayRefTest/19.MakeWithNonConstAssignmentWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructWithNonConstTemplateConstructorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstPointersWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstPointersWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromNonConstVectorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromNonConstVectorWorks (0 ms) 3: [ RUN ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks 3: [ OK ] ArrayRefTest/19.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) 3: [----------] 9 tests from ArrayRefTest/19 (0 ms total) 3: 3: [----------] 2 tests from CStringUtilityTest 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparison 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparison (0 ms) 3: [ RUN ] CStringUtilityTest.CaseInsensitiveComparisonInLength 3: [ OK ] CStringUtilityTest.CaseInsensitiveComparisonInLength (0 ms) 3: [----------] 2 tests from CStringUtilityTest (0 ms total) 3: 3: [----------] 2 tests from DefaultInitializationAllocator 3: [ RUN ] DefaultInitializationAllocator.PerformsValueInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsValueInitialization (0 ms) 3: [ RUN ] DefaultInitializationAllocator.PerformsNoInitialization 3: [ OK ] DefaultInitializationAllocator.PerformsNoInitialization (0 ms) 3: [----------] 2 tests from DefaultInitializationAllocator (0 ms total) 3: 3: [----------] 3 tests from EnumerationHelpersTest 3: [ RUN ] EnumerationHelpersTest.EnumerationWrapperWorks 3: [ OK ] EnumerationHelpersTest.EnumerationWrapperWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.EnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.EnumerationArrayWorks (0 ms) 3: [ RUN ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks 3: [ OK ] EnumerationHelpersTest.ArrayRefOfEnumerationArrayWorks (0 ms) 3: [----------] 3 tests from EnumerationHelpersTest (0 ms total) 3: 3: [----------] 9 tests from FixedCapacityVectorTest 3: [ RUN ] FixedCapacityVectorTest.IsEmpty 3: [ OK ] FixedCapacityVectorTest.IsEmpty (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PushWorks 3: [ OK ] FixedCapacityVectorTest.PushWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.PopWorks 3: [ OK ] FixedCapacityVectorTest.PopWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ClearWorks 3: [ OK ] FixedCapacityVectorTest.ClearWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.EmplaceBackWorks 3: [ OK ] FixedCapacityVectorTest.EmplaceBackWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.AtThrows 3: [ OK ] FixedCapacityVectorTest.AtThrows (0 ms) 3: [ RUN ] FixedCapacityVectorTest.IteratorWorks 3: [ OK ] FixedCapacityVectorTest.IteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ReverseIteratorWorks 3: [ OK ] FixedCapacityVectorTest.ReverseIteratorWorks (0 ms) 3: [ RUN ] FixedCapacityVectorTest.ZeroCapacityWorks 3: [ OK ] FixedCapacityVectorTest.ZeroCapacityWorks (0 ms) 3: [----------] 9 tests from FixedCapacityVectorTest (0 ms total) 3: 3: [----------] 5 tests from InMemorySerializerTest 3: [ RUN ] InMemorySerializerTest.Roundtrip 3: [ OK ] InMemorySerializerTest.Roundtrip (0 ms) 3: [ RUN ] InMemorySerializerTest.RoundtripWithEndianessSwap 3: [ OK ] InMemorySerializerTest.RoundtripWithEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SerializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.SerializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.DeserializerExplicitEndianessSwap 3: [ OK ] InMemorySerializerTest.DeserializerExplicitEndianessSwap (0 ms) 3: [ RUN ] InMemorySerializerTest.SizeIsCorrect 3: [ OK ] InMemorySerializerTest.SizeIsCorrect (0 ms) 3: [----------] 5 tests from InMemorySerializerTest (0 ms total) 3: 3: [----------] 4 tests from KeyValueTreeSerializerTest 3: [ RUN ] KeyValueTreeSerializerTest.EmptyTree 3: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 3: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 3: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 3: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (1 ms) 3: [----------] 4 tests from KeyValueTreeSerializerTest (1 ms total) 3: 3: [----------] 6 tests from TreeValueTransformTest 3: [ RUN ] TreeValueTransformTest.SimpleTransforms 3: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 3: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 3: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 3: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromString 3: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 3: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings 3: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 3: [ RUN ] TreeValueTransformTest.ScopedTransformRules 3: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 3: [----------] 6 tests from TreeValueTransformTest (0 ms total) 3: 3: [----------] 1 test from TreeValueTransformErrorTest 3: [ RUN ] TreeValueTransformErrorTest.ConversionError 3: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) 3: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 3: 3: [----------] 7 tests from LoggerTest 3: [ RUN ] LoggerTest.EmptyLoggerWorks 3: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToStream 3: [ OK ] LoggerTest.LogsToStream (0 ms) 3: [ RUN ] LoggerTest.LogsToFile 3: [ OK ] LoggerTest.LogsToFile (1 ms) 3: [ RUN ] LoggerTest.LevelFilteringWorks 3: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleStreams 3: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 3: [ RUN ] LoggerTest.LogsToMultipleFiles 3: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 3: [ RUN ] LoggerTest.LogsToStreamAndFile 3: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) 3: [----------] 7 tests from LoggerTest (1 ms total) 3: 3: [----------] 4 tests from MutexBasicTest 3: [ RUN ] MutexBasicTest.CanBeMade 3: [ OK ] MutexBasicTest.CanBeMade (0 ms) 3: [ RUN ] MutexBasicTest.CanBeLocked 3: [ OK ] MutexBasicTest.CanBeLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeTryLocked 3: [ OK ] MutexBasicTest.CanBeTryLocked (0 ms) 3: [ RUN ] MutexBasicTest.CanBeUsedInLockGuard 3: [ OK ] MutexBasicTest.CanBeUsedInLockGuard (0 ms) 3: [----------] 4 tests from MutexBasicTest (0 ms total) 3: 3: [----------] 3 tests from MutexTaskTest 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithLock 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithLock (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnOtherThread (0 ms) 3: [ RUN ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread 3: [ OK ] MutexTaskTest.MutualExclusionWorksWithTryLockOnSameThread (0 ms) 3: [----------] 3 tests from MutexTaskTest (0 ms total) 3: 3: [----------] 2 tests from PathTest 3: [ RUN ] PathTest.StripSourcePrefixWorks 3: [ OK ] PathTest.StripSourcePrefixWorks (1 ms) 3: [ RUN ] PathTest.SearchOperationsWork 3: [ OK ] PathTest.SearchOperationsWork (0 ms) 3: [----------] 2 tests from PathTest (1 ms total) 3: 3: [----------] 2 tests from PhysicalNodeCommunicatorTest 3: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 3: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 3: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 3: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) 3: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 3: 3: [----------] 9 tests from StringUtilityTest 3: [ RUN ] StringUtilityTest.StartsWith 3: [ OK ] StringUtilityTest.StartsWith (0 ms) 3: [ RUN ] StringUtilityTest.EndsWith 3: [ OK ] StringUtilityTest.EndsWith (0 ms) 3: [ RUN ] StringUtilityTest.StripSuffixIfPresent 3: [ OK ] StringUtilityTest.StripSuffixIfPresent (0 ms) 3: [ RUN ] StringUtilityTest.StripString 3: [ OK ] StringUtilityTest.StripString (0 ms) 3: [ RUN ] StringUtilityTest.SplitString 3: [ OK ] StringUtilityTest.SplitString (0 ms) 3: [ RUN ] StringUtilityTest.SplitDelimitedString 3: [ OK ] StringUtilityTest.SplitDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.SplitAndTrimDelimitedString 3: [ OK ] StringUtilityTest.SplitAndTrimDelimitedString (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitive 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitive (0 ms) 3: [ RUN ] StringUtilityTest.CanCompareCaseInsensitiveInLength 3: [ OK ] StringUtilityTest.CanCompareCaseInsensitiveInLength (0 ms) 3: [----------] 9 tests from StringUtilityTest (0 ms total) 3: 3: [----------] 2 tests from FormatStringTest 3: [ RUN ] FormatStringTest.HandlesBasicFormatting 3: [ OK ] FormatStringTest.HandlesBasicFormatting (0 ms) 3: [ RUN ] FormatStringTest.HandlesLongStrings 3: [ OK ] FormatStringTest.HandlesLongStrings (0 ms) 3: [----------] 2 tests from FormatStringTest (0 ms total) 3: 3: [----------] 1 test from StringFormatterTest 3: [ RUN ] StringFormatterTest.HandlesBasicFormatting 3: [ OK ] StringFormatterTest.HandlesBasicFormatting (0 ms) 3: [----------] 1 test from StringFormatterTest (0 ms total) 3: 3: [----------] 1 test from formatAndJoinTest 3: [ RUN ] formatAndJoinTest.Works 3: [ OK ] formatAndJoinTest.Works (0 ms) 3: [----------] 1 test from formatAndJoinTest (0 ms total) 3: 3: [----------] 1 test from JoinStringsTest 3: [ RUN ] JoinStringsTest.Works 3: [ OK ] JoinStringsTest.Works (0 ms) 3: [----------] 1 test from JoinStringsTest (0 ms total) 3: 3: [----------] 6 tests from ReplaceAllTest 3: [ RUN ] ReplaceAllTest.HandlesEmptyStrings 3: [ OK ] ReplaceAllTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesNoMatches 3: [ OK ] ReplaceAllTest.HandlesNoMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMatchesAtEnds 3: [ OK ] ReplaceAllTest.HandlesMatchesAtEnds (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesMultipleMatches 3: [ OK ] ReplaceAllTest.HandlesMultipleMatches (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesWordBoundaries 3: [ OK ] ReplaceAllTest.HandlesWordBoundaries (0 ms) 3: [ RUN ] ReplaceAllTest.HandlesPossibleRecursiveMatches 3: [ OK ] ReplaceAllTest.HandlesPossibleRecursiveMatches (0 ms) 3: [----------] 6 tests from ReplaceAllTest (1 ms total) 3: 3: [----------] 10 tests from TextLineWrapperTest 3: [ RUN ] TextLineWrapperTest.HandlesEmptyStrings 3: [ OK ] TextLineWrapperTest.HandlesEmptyStrings (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingWhitespace 3: [ OK ] TextLineWrapperTest.HandlesTrailingWhitespace (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 3: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectly 3: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndent 3: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 3: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesHangingIndent 3: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 3: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter 3: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 3: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 3: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) 3: [----------] 10 tests from TextLineWrapperTest (0 ms total) 3: 3: [----------] 6 tests from TextWriterTest 3: [ RUN ] TextWriterTest.WritesLines 3: [ OK ] TextWriterTest.WritesLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInParts 3: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 3: [ RUN ] TextWriterTest.WritesWrappedLines 3: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 3: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 3: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 3: [ RUN ] TextWriterTest.TracksNewlines 3: [ OK ] TextWriterTest.TracksNewlines (0 ms) 3: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 3: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) 3: [----------] 6 tests from TextWriterTest (0 ms total) 3: 3: [----------] 1 test from TypeTraitsTest 3: [ RUN ] TypeTraitsTest.IsIntegralConstant 3: [ OK ] TypeTraitsTest.IsIntegralConstant (0 ms) 3: [----------] 1 test from TypeTraitsTest (0 ms total) 3: 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitBit/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.Union/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.Union/0 (0 ms) 3: [ RUN ] BitmaskTest32_11/BitmaskTest32.ToHex/0 3: [ OK ] BitmaskTest32_11/BitmaskTest32.ToHex/0 (0 ms) 3: [----------] 6 tests from BitmaskTest32_11/BitmaskTest32 (1 ms total) 3: 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.Union/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.Union/1 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 3: [ OK ] BitmaskTest64_10_42/BitmaskTest64.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest64_10_42/BitmaskTest64 (0 ms total) 3: 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.SetAndClear/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitBit/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.InitLowBits/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Disjoint/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.Union/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.Union/1 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/0 (0 ms) 3: [ RUN ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 3: [ OK ] BitmaskTest128_9_78/BitmaskTest128.ToHex/1 (0 ms) 3: [----------] 12 tests from BitmaskTest128_9_78/BitmaskTest128 (0 ms total) 3: 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDefaultPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithAsyncLaunchPolicy/2 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/0 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/1 (0 ms) 3: [ RUN ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 3: [ OK ] WithAndWithoutMutex/DifferentTasksTest.StdAsyncWorksWithDeferredLaunchPolicy/2 (0 ms) 3: [----------] 9 tests from WithAndWithoutMutex/DifferentTasksTest (0 ms total) 3: 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/1 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/2 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/3 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/4 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/5 (0 ms) 3: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 3: [ OK ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/6 (0 ms) 3: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 3: 3: [----------] Global test environment tear-down 3: [==========] 346 tests from 56 test cases ran. (12 ms total) 3: [ PASSED ] 346 tests. 3/31 Test #3: UtilityUnitTests ................. Passed 0.30 sec test 4 Start 4: UtilityMpiUnitTests 4: Test command: /usr/bin/mpiexec.openmpi "-np" "4" "-host" "localhost" "/<>/build/openmpi-dp/bin/utility-mpi-test" "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/UtilityMpiUnitTests.xml" 4: Test timeout computed to be: 30 4: [==========] Running 2 tests from 1 test case. 4: [----------] Global test environment set-up. 4: [----------] 2 tests from PhysicalNodeCommunicatorTest 4: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct 4: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (55 ms) 4: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 4: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (7 ms) 4: [----------] 2 tests from PhysicalNodeCommunicatorTest (68 ms total) 4: 4: [----------] Global test environment tear-down 4: [==========] 2 tests from 1 test case ran. (68 ms total) 4: [ PASSED ] 2 tests. 4/31 Test #4: UtilityMpiUnitTests .............. Passed 0.39 sec test 5 Start 5: MdlibUnitTest 5: Test command: /<>/build/openmpi-dp/bin/mdlib-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/MdlibUnitTest.xml" 5: Test timeout computed to be: 30 5: [==========] Running 149 tests from 11 test cases. 5: [----------] Global test environment set-up. 5: [----------] 1 test from VerletBufferConstraintTest 5: [ RUN ] VerletBufferConstraintTest.EqualMasses 5: [ OK ] VerletBufferConstraintTest.EqualMasses (0 ms) 5: [----------] 1 test from VerletBufferConstraintTest (0 ms total) 5: 5: [----------] 2 tests from PrEbinTest 5: [ RUN ] PrEbinTest.HandlesAverages 5: [ OK ] PrEbinTest.HandlesAverages (0 ms) 5: [ RUN ] PrEbinTest.HandlesEmptyAverages 5: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) 5: [----------] 2 tests from PrEbinTest (0 ms total) 5: 5: [----------] 4 tests from ShakeTest 5: [ RUN ] ShakeTest.ConstrainsOneBond 5: [ OK ] ShakeTest.ConstrainsOneBond (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoDisjointBonds 5: [ OK ] ShakeTest.ConstrainsTwoDisjointBonds (0 ms) 5: [ RUN ] ShakeTest.ConstrainsTwoBondsWithACommonAtom 5: [ OK ] ShakeTest.ConstrainsTwoBondsWithACommonAtom (0 ms) 5: [ RUN ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms 5: [ OK ] ShakeTest.ConstrainsThreeBondsWithCommonAtoms (0 ms) 5: [----------] 4 tests from ShakeTest (0 ms total) 5: 5: [----------] 1 test from NullSignalTest 5: [ RUN ] NullSignalTest.NullSignallerWorks 5: [ OK ] NullSignalTest.NullSignallerWorks (0 ms) 5: [----------] 1 test from NullSignalTest (0 ms total) 5: 5: [----------] 7 tests from SignalTest 5: [ RUN ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace 5: [ OK ] SignalTest.NoSignalPropagatesIfNoSignallingTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenInterSimTakesPlace (0 ms) 5: [ RUN ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.LocalIntraSimSignalPropagatesWhenBothTakePlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalDoesntPropagateWhenIntraSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenInterSimSignalTakesPlace (0 ms) 5: [ RUN ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace 5: [ OK ] SignalTest.NonLocalSignalPropagatesWhenBothTakePlace (0 ms) 5: [----------] 7 tests from SignalTest (0 ms total) 5: 5: [----------] 9 tests from UpdateGroups 5: [ RUN ] UpdateGroups.ethaneUA 5: [ OK ] UpdateGroups.ethaneUA (0 ms) 5: [ RUN ] UpdateGroups.methane 5: [ OK ] UpdateGroups.methane (1 ms) 5: [ RUN ] UpdateGroups.ethane 5: [ OK ] UpdateGroups.ethane (0 ms) 5: [ RUN ] UpdateGroups.butaneUA 5: [ OK ] UpdateGroups.butaneUA (0 ms) 5: [ RUN ] UpdateGroups.waterThreeSite 5: [ OK ] UpdateGroups.waterThreeSite (0 ms) 5: [ RUN ] UpdateGroups.waterFourSite 5: [ OK ] UpdateGroups.waterFourSite (0 ms) 5: [ RUN ] UpdateGroups.fourAtomsWithSettle 5: [ OK ] UpdateGroups.fourAtomsWithSettle (0 ms) 5: [ RUN ] UpdateGroups.waterFlexAngle 5: [ OK ] UpdateGroups.waterFlexAngle (0 ms) 5: [ RUN ] UpdateGroups.twoMoltypes 5: [ OK ] UpdateGroups.twoMoltypes (0 ms) 5: [----------] 9 tests from UpdateGroups (1 ms total) 5: 5: [----------] 1 test from UpdateGroupsCog 5: [ RUN ] UpdateGroupsCog.ComputesCogs 5: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) 5: [----------] 1 test from UpdateGroupsCog (0 ms total) 5: 5: [----------] 84 tests from WithParameters/ConstraintsTest 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/0 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/1 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/2 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.SingleConstraint/3 5: [ OK ] WithParameters/ConstraintsTest.SingleConstraint/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TwoDisjointConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/10 (1 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 5: [ OK ] WithParameters/ConstraintsTest.ThreeConstraintsWithCentralAtom/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.FourSequentialConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/0 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/1 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/2 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/3 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/4 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/5 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/6 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/7 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/8 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/9 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/10 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/11 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/12 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/13 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/14 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/15 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/16 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/17 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/18 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/19 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/20 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/21 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/22 (0 ms) 5: [ RUN ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 5: [ OK ] WithParameters/ConstraintsTest.TriangleOfConstraints/23 (0 ms) 5: [----------] 84 tests from WithParameters/ConstraintsTest (3 ms total) 5: 5: [----------] 11 tests from WithParameters/EnergyOutputTest 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 5: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file 5: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (5 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (1 ms) 5: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 5: Opened /<>/build/openmpi-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file 5: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) 5: [----------] 11 tests from WithParameters/EnergyOutputTest (17 ms total) 5: 5: [----------] 16 tests from WithParameters/LeapFrogTest 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 5: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 5: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) 5: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) 5: 5: [----------] 13 tests from WithParameters/SettleTest 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (1 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 5: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 5: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) 5: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 5: 5: [----------] Global test environment tear-down 5: [==========] 149 tests from 11 test cases ran. (38 ms total) 5: [ PASSED ] 149 tests. 5/31 Test #5: MdlibUnitTest .................... Passed 0.33 sec test 6 Start 6: AppliedForcesUnitTest 6: Test command: /<>/build/openmpi-dp/bin/applied_forces-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/AppliedForcesUnitTest.xml" 6: Test timeout computed to be: 30 6: [==========] Running 20 tests from 4 test cases. 6: [----------] Global test environment set-up. 6: [----------] 2 tests from DensityFittingTest 6: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 6: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (1 ms) 6: [ RUN ] DensityFittingTest.SingleAtom 6: [ OK ] DensityFittingTest.SingleAtom (0 ms) 6: [----------] 2 tests from DensityFittingTest (1 ms total) 6: 6: [----------] 8 tests from DensityFittingOptionsTest 6: [ RUN ] DensityFittingOptionsTest.DefaultParameters 6: [ OK ] DensityFittingOptionsTest.DefaultParameters (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OptionSetsActive 6: [ OK ] DensityFittingOptionsTest.OptionSetsActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive 6: [ OK ] DensityFittingOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive 6: [ OK ] DensityFittingOptionsTest.OutputDefaultValuesWhenActive (0 ms) 6: [ RUN ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup 6: [ OK ] DensityFittingOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 6: [ RUN ] DensityFittingOptionsTest.InternalsToKvt 6: [ OK ] DensityFittingOptionsTest.InternalsToKvt (0 ms) 6: [ RUN ] DensityFittingOptionsTest.KvtToInternal 6: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 6: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 6: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) 6: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 6: 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest 6: [ RUN ] DensityFittingAmplitudeLookupTest.Unity 6: [ OK ] DensityFittingAmplitudeLookupTest.Unity (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Charge 6: [ OK ] DensityFittingAmplitudeLookupTest.Charge (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.Masses 6: [ OK ] DensityFittingAmplitudeLookupTest.Masses (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanCopyConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanCopyConstruct (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveAssign 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveAssign (0 ms) 6: [ RUN ] DensityFittingAmplitudeLookupTest.CanMoveConstruct 6: [ OK ] DensityFittingAmplitudeLookupTest.CanMoveConstruct (0 ms) 6: [----------] 7 tests from DensityFittingAmplitudeLookupTest (0 ms total) 6: 6: [----------] 3 tests from ElectricFieldTest 6: [ RUN ] ElectricFieldTest.Static 6: [ OK ] ElectricFieldTest.Static (0 ms) 6: [ RUN ] ElectricFieldTest.Oscillating 6: [ OK ] ElectricFieldTest.Oscillating (0 ms) 6: [ RUN ] ElectricFieldTest.Pulsed 6: [ OK ] ElectricFieldTest.Pulsed (0 ms) 6: [----------] 3 tests from ElectricFieldTest (0 ms total) 6: 6: [----------] Global test environment tear-down 6: [==========] 20 tests from 4 test cases ran. (1 ms total) 6: [ PASSED ] 20 tests. 6/31 Test #6: AppliedForcesUnitTest ............ Passed 0.29 sec test 7 Start 7: ListedForcesTest 7: Test command: /<>/build/openmpi-dp/bin/listed_forces-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/ListedForcesTest.xml" 7: Test timeout computed to be: 30 7: [==========] Running 315 tests from 5 test cases. 7: [----------] Global test environment set-up. 7: [----------] 72 tests from Bond/ListedForcesTest 7: [ RUN ] Bond/ListedForcesTest.Ifunc/0 7: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/1 7: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/2 7: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/3 7: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/4 7: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/5 7: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/6 7: [ OK ] Bond/ListedForcesTest.Ifunc/6 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/7 7: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/8 7: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/9 7: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/10 7: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/11 7: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/12 7: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/13 7: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/14 7: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/15 7: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/16 7: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/17 7: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/18 7: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/19 7: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/20 7: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/21 7: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/22 7: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/23 7: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/24 7: [ OK ] Bond/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/25 7: [ OK ] Bond/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/26 7: [ OK ] Bond/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/27 7: [ OK ] Bond/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/28 7: [ OK ] Bond/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/29 7: [ OK ] Bond/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/30 7: [ OK ] Bond/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/31 7: [ OK ] Bond/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/32 7: [ OK ] Bond/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/33 7: [ OK ] Bond/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/34 7: [ OK ] Bond/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/35 7: [ OK ] Bond/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/36 7: [ OK ] Bond/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/37 7: [ OK ] Bond/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/38 7: [ OK ] Bond/ListedForcesTest.Ifunc/38 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/39 7: [ OK ] Bond/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/40 7: [ OK ] Bond/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/41 7: [ OK ] Bond/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/42 7: [ OK ] Bond/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/43 7: [ OK ] Bond/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/44 7: [ OK ] Bond/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/45 7: [ OK ] Bond/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/46 7: [ OK ] Bond/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/47 7: [ OK ] Bond/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/48 7: [ OK ] Bond/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/49 7: [ OK ] Bond/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/50 7: [ OK ] Bond/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/51 7: [ OK ] Bond/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/52 7: [ OK ] Bond/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/53 7: [ OK ] Bond/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/54 7: [ OK ] Bond/ListedForcesTest.Ifunc/54 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/55 7: [ OK ] Bond/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/56 7: [ OK ] Bond/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/57 7: [ OK ] Bond/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/58 7: [ OK ] Bond/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/59 7: [ OK ] Bond/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/60 7: [ OK ] Bond/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/61 7: [ OK ] Bond/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/62 7: [ OK ] Bond/ListedForcesTest.Ifunc/62 (1 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/63 7: [ OK ] Bond/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/64 7: [ OK ] Bond/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/65 7: [ OK ] Bond/ListedForcesTest.Ifunc/65 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/66 7: [ OK ] Bond/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/67 7: [ OK ] Bond/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/68 7: [ OK ] Bond/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/69 7: [ OK ] Bond/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/70 7: [ OK ] Bond/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Bond/ListedForcesTest.Ifunc/71 7: [ OK ] Bond/ListedForcesTest.Ifunc/71 (0 ms) 7: [----------] 72 tests from Bond/ListedForcesTest (6 ms total) 7: 7: [----------] 99 tests from Angle/ListedForcesTest 7: [ RUN ] Angle/ListedForcesTest.Ifunc/0 7: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/1 7: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/2 7: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/3 7: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/4 7: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/5 7: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/6 7: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/7 7: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/8 7: [ OK ] Angle/ListedForcesTest.Ifunc/8 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/9 7: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/10 7: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/11 7: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/12 7: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/13 7: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/14 7: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/15 7: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/16 7: [ OK ] Angle/ListedForcesTest.Ifunc/16 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/17 7: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/18 7: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/19 7: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/20 7: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/21 7: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/22 7: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/23 7: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/24 7: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/25 7: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/26 7: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/27 7: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/28 7: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/29 7: [ OK ] Angle/ListedForcesTest.Ifunc/29 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/30 7: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/31 7: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/32 7: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/33 7: [ OK ] Angle/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/34 7: [ OK ] Angle/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/35 7: [ OK ] Angle/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/36 7: [ OK ] Angle/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/37 7: [ OK ] Angle/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/38 7: [ OK ] Angle/ListedForcesTest.Ifunc/38 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/39 7: [ OK ] Angle/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/40 7: [ OK ] Angle/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/41 7: [ OK ] Angle/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/42 7: [ OK ] Angle/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/43 7: [ OK ] Angle/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/44 7: [ OK ] Angle/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/45 7: [ OK ] Angle/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/46 7: [ OK ] Angle/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/47 7: [ OK ] Angle/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/48 7: [ OK ] Angle/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/49 7: [ OK ] Angle/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/50 7: [ OK ] Angle/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/51 7: [ OK ] Angle/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/52 7: [ OK ] Angle/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/53 7: [ OK ] Angle/ListedForcesTest.Ifunc/53 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/54 7: [ OK ] Angle/ListedForcesTest.Ifunc/54 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/55 7: [ OK ] Angle/ListedForcesTest.Ifunc/55 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/56 7: [ OK ] Angle/ListedForcesTest.Ifunc/56 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/57 7: [ OK ] Angle/ListedForcesTest.Ifunc/57 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/58 7: [ OK ] Angle/ListedForcesTest.Ifunc/58 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/59 7: [ OK ] Angle/ListedForcesTest.Ifunc/59 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/60 7: [ OK ] Angle/ListedForcesTest.Ifunc/60 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/61 7: [ OK ] Angle/ListedForcesTest.Ifunc/61 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/62 7: [ OK ] Angle/ListedForcesTest.Ifunc/62 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/63 7: [ OK ] Angle/ListedForcesTest.Ifunc/63 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/64 7: [ OK ] Angle/ListedForcesTest.Ifunc/64 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/65 7: [ OK ] Angle/ListedForcesTest.Ifunc/65 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/66 7: [ OK ] Angle/ListedForcesTest.Ifunc/66 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/67 7: [ OK ] Angle/ListedForcesTest.Ifunc/67 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/68 7: [ OK ] Angle/ListedForcesTest.Ifunc/68 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/69 7: [ OK ] Angle/ListedForcesTest.Ifunc/69 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/70 7: [ OK ] Angle/ListedForcesTest.Ifunc/70 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/71 7: [ OK ] Angle/ListedForcesTest.Ifunc/71 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/72 7: [ OK ] Angle/ListedForcesTest.Ifunc/72 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/73 7: [ OK ] Angle/ListedForcesTest.Ifunc/73 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/74 7: [ OK ] Angle/ListedForcesTest.Ifunc/74 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/75 7: [ OK ] Angle/ListedForcesTest.Ifunc/75 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/76 7: [ OK ] Angle/ListedForcesTest.Ifunc/76 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/77 7: [ OK ] Angle/ListedForcesTest.Ifunc/77 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/78 7: [ OK ] Angle/ListedForcesTest.Ifunc/78 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/79 7: [ OK ] Angle/ListedForcesTest.Ifunc/79 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/80 7: [ OK ] Angle/ListedForcesTest.Ifunc/80 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/81 7: [ OK ] Angle/ListedForcesTest.Ifunc/81 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/82 7: [ OK ] Angle/ListedForcesTest.Ifunc/82 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/83 7: [ OK ] Angle/ListedForcesTest.Ifunc/83 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/84 7: [ OK ] Angle/ListedForcesTest.Ifunc/84 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/85 7: [ OK ] Angle/ListedForcesTest.Ifunc/85 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/86 7: [ OK ] Angle/ListedForcesTest.Ifunc/86 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/87 7: [ OK ] Angle/ListedForcesTest.Ifunc/87 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/88 7: [ OK ] Angle/ListedForcesTest.Ifunc/88 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/89 7: [ OK ] Angle/ListedForcesTest.Ifunc/89 (1 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/90 7: [ OK ] Angle/ListedForcesTest.Ifunc/90 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/91 7: [ OK ] Angle/ListedForcesTest.Ifunc/91 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/92 7: [ OK ] Angle/ListedForcesTest.Ifunc/92 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/93 7: [ OK ] Angle/ListedForcesTest.Ifunc/93 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/94 7: [ OK ] Angle/ListedForcesTest.Ifunc/94 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/95 7: [ OK ] Angle/ListedForcesTest.Ifunc/95 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/96 7: [ OK ] Angle/ListedForcesTest.Ifunc/96 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/97 7: [ OK ] Angle/ListedForcesTest.Ifunc/97 (0 ms) 7: [ RUN ] Angle/ListedForcesTest.Ifunc/98 7: [ OK ] Angle/ListedForcesTest.Ifunc/98 (0 ms) 7: [----------] 99 tests from Angle/ListedForcesTest (10 ms total) 7: 7: [----------] 54 tests from Dihedral/ListedForcesTest 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/18 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/19 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/20 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/21 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/22 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/23 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/24 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/24 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/25 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/26 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/27 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/28 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/29 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/30 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/31 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/32 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/33 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/33 (1 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/34 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/35 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/36 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/37 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/38 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/39 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/40 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/41 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/42 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/43 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/44 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/45 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/46 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/47 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/48 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/49 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/50 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/51 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/52 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Dihedral/ListedForcesTest.Ifunc/53 7: [ OK ] Dihedral/ListedForcesTest.Ifunc/53 (0 ms) 7: [----------] 54 tests from Dihedral/ListedForcesTest (5 ms total) 7: 7: [----------] 36 tests from Polarize/ListedForcesTest 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 7: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 7: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 7: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 7: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 7: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 7: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 7: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 7: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 7: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 7: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 7: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 7: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/12 7: [ OK ] Polarize/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/13 7: [ OK ] Polarize/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/14 7: [ OK ] Polarize/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/15 7: [ OK ] Polarize/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/16 7: [ OK ] Polarize/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/17 7: [ OK ] Polarize/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/18 7: [ OK ] Polarize/ListedForcesTest.Ifunc/18 (1 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/19 7: [ OK ] Polarize/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/20 7: [ OK ] Polarize/ListedForcesTest.Ifunc/20 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/21 7: [ OK ] Polarize/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/22 7: [ OK ] Polarize/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/23 7: [ OK ] Polarize/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/24 7: [ OK ] Polarize/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/25 7: [ OK ] Polarize/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/26 7: [ OK ] Polarize/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/27 7: [ OK ] Polarize/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/28 7: [ OK ] Polarize/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/29 7: [ OK ] Polarize/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/30 7: [ OK ] Polarize/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/31 7: [ OK ] Polarize/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/32 7: [ OK ] Polarize/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/33 7: [ OK ] Polarize/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/34 7: [ OK ] Polarize/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Polarize/ListedForcesTest.Ifunc/35 7: [ OK ] Polarize/ListedForcesTest.Ifunc/35 (0 ms) 7: [----------] 36 tests from Polarize/ListedForcesTest (3 ms total) 7: 7: [----------] 54 tests from Restraints/ListedForcesTest 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 7: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 7: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 7: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 7: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 7: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 7: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 7: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 7: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 7: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 7: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 7: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 7: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 7: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 7: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 7: [ OK ] Restraints/ListedForcesTest.Ifunc/14 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 7: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 7: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 7: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/18 7: [ OK ] Restraints/ListedForcesTest.Ifunc/18 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/19 7: [ OK ] Restraints/ListedForcesTest.Ifunc/19 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/20 7: [ OK ] Restraints/ListedForcesTest.Ifunc/20 (1 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/21 7: [ OK ] Restraints/ListedForcesTest.Ifunc/21 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/22 7: [ OK ] Restraints/ListedForcesTest.Ifunc/22 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/23 7: [ OK ] Restraints/ListedForcesTest.Ifunc/23 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/24 7: [ OK ] Restraints/ListedForcesTest.Ifunc/24 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/25 7: [ OK ] Restraints/ListedForcesTest.Ifunc/25 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/26 7: [ OK ] Restraints/ListedForcesTest.Ifunc/26 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/27 7: [ OK ] Restraints/ListedForcesTest.Ifunc/27 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/28 7: [ OK ] Restraints/ListedForcesTest.Ifunc/28 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/29 7: [ OK ] Restraints/ListedForcesTest.Ifunc/29 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/30 7: [ OK ] Restraints/ListedForcesTest.Ifunc/30 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/31 7: [ OK ] Restraints/ListedForcesTest.Ifunc/31 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/32 7: [ OK ] Restraints/ListedForcesTest.Ifunc/32 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/33 7: [ OK ] Restraints/ListedForcesTest.Ifunc/33 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/34 7: [ OK ] Restraints/ListedForcesTest.Ifunc/34 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/35 7: [ OK ] Restraints/ListedForcesTest.Ifunc/35 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/36 7: [ OK ] Restraints/ListedForcesTest.Ifunc/36 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/37 7: [ OK ] Restraints/ListedForcesTest.Ifunc/37 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/38 7: [ OK ] Restraints/ListedForcesTest.Ifunc/38 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/39 7: [ OK ] Restraints/ListedForcesTest.Ifunc/39 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/40 7: [ OK ] Restraints/ListedForcesTest.Ifunc/40 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/41 7: [ OK ] Restraints/ListedForcesTest.Ifunc/41 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/42 7: [ OK ] Restraints/ListedForcesTest.Ifunc/42 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/43 7: [ OK ] Restraints/ListedForcesTest.Ifunc/43 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/44 7: [ OK ] Restraints/ListedForcesTest.Ifunc/44 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/45 7: [ OK ] Restraints/ListedForcesTest.Ifunc/45 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/46 7: [ OK ] Restraints/ListedForcesTest.Ifunc/46 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/47 7: [ OK ] Restraints/ListedForcesTest.Ifunc/47 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/48 7: [ OK ] Restraints/ListedForcesTest.Ifunc/48 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/49 7: [ OK ] Restraints/ListedForcesTest.Ifunc/49 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/50 7: [ OK ] Restraints/ListedForcesTest.Ifunc/50 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/51 7: [ OK ] Restraints/ListedForcesTest.Ifunc/51 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/52 7: [ OK ] Restraints/ListedForcesTest.Ifunc/52 (0 ms) 7: [ RUN ] Restraints/ListedForcesTest.Ifunc/53 7: [ OK ] Restraints/ListedForcesTest.Ifunc/53 (1 ms) 7: [----------] 54 tests from Restraints/ListedForcesTest (5 ms total) 7: 7: [----------] Global test environment tear-down 7: [==========] 315 tests from 5 test cases ran. (29 ms total) 7: [ PASSED ] 315 tests. 7/31 Test #7: ListedForcesTest ................. Passed 0.34 sec test 8 Start 8: CommandLineUnitTests 8: Test command: /<>/build/openmpi-dp/bin/commandline-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/CommandLineUnitTests.xml" 8: Test timeout computed to be: 30 8: [==========] Running 59 tests from 7 test cases. 8: [----------] Global test environment set-up. 8: [----------] 3 tests from CommandLineHelpModuleTest 8: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp 8: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 8: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 8: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 8: [ RUN ] CommandLineHelpModuleTest.ExportsHelp 8: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) 8: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 8: 8: [----------] 7 tests from CommandLineHelpWriterTest 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables 8: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions 8: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 8: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 8: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 8: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 8: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) 8: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) 8: 8: [----------] 6 tests from CommandLineModuleManagerTest 8: [ RUN ] CommandLineModuleManagerTest.RunsModule 8: [ OK ] CommandLineModuleManagerTest.RunsModule (1 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelp 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelp (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpAfterQuiet (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashH (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule 8: [ OK ] CommandLineModuleManagerTest.RunsModuleHelpWithDashHWithSingleModule (0 ms) 8: [ RUN ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames 8: [ OK ] CommandLineModuleManagerTest.HandlesConflictingBinaryAndModuleNames (0 ms) 8: [----------] 6 tests from CommandLineModuleManagerTest (1 ms total) 8: 8: [----------] 13 tests from CommandLineParserTest 8: [ RUN ] CommandLineParserTest.HandlesSingleValues 8: [ OK ] CommandLineParserTest.HandlesSingleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument 8: [ OK ] CommandLineParserTest.HandlesBooleanAsNoWithoutArgument (0 ms) 8: [ RUN ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument 8: [ OK ] CommandLineParserTest.ThrowsWithBooleanAsNoWithArgument (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesNegativeNumbers 8: [ OK ] CommandLineParserTest.HandlesNegativeNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesString 8: [ OK ] CommandLineParserTest.HandlesString (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues 8: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 8: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers 8: [ OK ] CommandLineParserTest.HandlesOptionsStartingWithNumbers (0 ms) 8: [ RUN ] CommandLineParserTest.HandlesSkipUnknown 8: [ OK ] CommandLineParserTest.HandlesSkipUnknown (0 ms) 8: [ RUN ] CommandLineParserTest.RejectsPositionalArgumentsByDefault 8: [ OK ] CommandLineParserTest.RejectsPositionalArgumentsByDefault (0 ms) 8: [ RUN ] CommandLineParserTest.CanAllowPositionalArguments 8: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 8: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 8: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) 8: [----------] 13 tests from CommandLineParserTest (0 ms total) 8: 8: [----------] 6 tests from CommandLineProgramContextTest 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath (1 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithRelativePath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryWithRelativePath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromPath 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromPath (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 8: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 8: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) 8: [----------] 6 tests from CommandLineProgramContextTest (1 ms total) 8: 8: [----------] 3 tests from OutputNamesTest 8: [ RUN ] OutputNamesTest.CanBeSuffixed 8: [ OK ] OutputNamesTest.CanBeSuffixed (0 ms) 8: [ RUN ] OutputNamesTest.HasSuffixFromNoAppend 8: [ OK ] OutputNamesTest.HasSuffixFromNoAppend (0 ms) 8: [ RUN ] OutputNamesTest.CanHavePartNumberAdded 8: [ OK ] OutputNamesTest.CanHavePartNumberAdded (0 ms) 8: [----------] 3 tests from OutputNamesTest (0 ms total) 8: 8: [----------] 21 tests from ParseCommonArgsTest 8: [ RUN ] ParseCommonArgsTest.ParsesIntegerArgs 8: [ OK ] ParseCommonArgsTest.ParsesIntegerArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesInt64Args 8: [ OK ] ParseCommonArgsTest.ParsesInt64Args (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesRealArgs 8: [ OK ] ParseCommonArgsTest.ParsesRealArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesStringArgs 8: [ OK ] ParseCommonArgsTest.ParsesStringArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesBooleanArgs 8: [ OK ] ParseCommonArgsTest.ParsesBooleanArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesVectorArgs 8: [ OK ] ParseCommonArgsTest.ParsesVectorArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgs 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit 8: [ OK ] ParseCommonArgsTest.ParsesTimeArgsWithTimeUnit (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesEnumArgs 8: [ OK ] ParseCommonArgsTest.ParsesEnumArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgs 8: [ OK ] ParseCommonArgsTest.ParsesFileArgs (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaults 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaults (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.ParsesFileArgsWithDefaultFileName (0 ms) 8: [ RUN ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension 8: [ OK ] ParseCommonArgsTest.ParseFileArgsWithCustomDefaultExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles 8: [ OK ] ParseCommonArgsTest.HandlesNonExistentOptionalInputFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 8: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 8: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles 8: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) 8: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 8: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (1 ms) 8: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName 8: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 8: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 8: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) 8: [----------] 21 tests from ParseCommonArgsTest (1 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 59 tests from 7 test cases ran. (4 ms total) 8: [ PASSED ] 59 tests. 8/31 Test #8: CommandLineUnitTests ............. Passed 0.31 sec test 9 Start 9: DomDecTests 9: Test command: /<>/build/openmpi-dp/bin/domdec-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/DomDecTests.xml" 9: Test timeout computed to be: 30 9: [==========] Running 9 tests from 2 test cases. 9: [----------] Global test environment set-up. 9: [----------] 7 tests from HashedMap 9: [ RUN ] HashedMap.InsertsFinds 9: [ OK ] HashedMap.InsertsFinds (0 ms) 9: [ RUN ] HashedMap.NegativeKeysWork 9: [ OK ] HashedMap.NegativeKeysWork (0 ms) 9: [ RUN ] HashedMap.InsertsErases 9: [ OK ] HashedMap.InsertsErases (0 ms) 9: [ RUN ] HashedMap.InsertsOrAssigns 9: [ OK ] HashedMap.InsertsOrAssigns (0 ms) 9: [ RUN ] HashedMap.Clears 9: [ OK ] HashedMap.Clears (0 ms) 9: [ RUN ] HashedMap.LinkedEntries 9: [ OK ] HashedMap.LinkedEntries (0 ms) 9: [ RUN ] HashedMap.ResizesTable 9: [ OK ] HashedMap.ResizesTable (0 ms) 9: [----------] 7 tests from HashedMap (0 ms total) 9: 9: [----------] 2 tests from LocalAtomSetManager 9: [ RUN ] LocalAtomSetManager.CanAddEmptyLocalAtomSet 9: [ OK ] LocalAtomSetManager.CanAddEmptyLocalAtomSet (0 ms) 9: [ RUN ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices 9: [ OK ] LocalAtomSetManager.CanAddandReadLocalAtomSetIndices (0 ms) 9: [----------] 2 tests from LocalAtomSetManager (0 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 9 tests from 2 test cases ran. (0 ms total) 9: [ PASSED ] 9 tests. 9/31 Test #9: DomDecTests ...................... Passed 0.29 sec test 10 Start 10: EwaldUnitTests 10: Test command: /<>/build/openmpi-dp/bin/ewald-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/EwaldUnitTests.xml" 10: Test timeout computed to be: 30 10: [==========] Running 257 tests from 10 test cases. 10: [----------] Global test environment set-up. 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/1 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (4 ms) 10: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 10: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) 10: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (4 ms total) 10: 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (2 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 10: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 10: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) 10: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (30 ms total) 10: 10: [----------] 144 tests from SaneInput/PmeGatherTest 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/9 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/10 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/11 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/12 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/15 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/16 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/16 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/17 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/17 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/18 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/18 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/19 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/19 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/20 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/20 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/21 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/21 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/22 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/22 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/23 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/23 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/24 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/24 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/25 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/25 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/26 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/26 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/27 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/27 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/28 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/28 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/29 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/29 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/30 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/30 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/31 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/31 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/32 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/32 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/33 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/33 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/34 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/34 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/35 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/35 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/36 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/36 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/37 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/37 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/38 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/38 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/39 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/39 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/40 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/40 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/41 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/41 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/42 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/42 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/43 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/43 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/44 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/44 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/45 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/45 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/46 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/46 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/47 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/47 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/48 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/48 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/49 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/49 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/50 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/50 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/51 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/51 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/52 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/52 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/53 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/53 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/54 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/54 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/55 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/55 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/56 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/56 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/57 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/57 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/58 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/58 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/59 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/59 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/60 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/60 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/61 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/61 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/62 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/62 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/63 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/63 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/64 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/64 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/65 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/65 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/66 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/66 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/67 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/67 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/68 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/68 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/69 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/69 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/70 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/70 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/71 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/71 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/72 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/72 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/73 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/73 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/74 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/74 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/75 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/75 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/76 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/76 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/77 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/77 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/78 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/78 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/79 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/79 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/80 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/80 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/81 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/81 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/82 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/82 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/83 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/83 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/84 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/84 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/85 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/85 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/86 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/86 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/87 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/87 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/88 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/88 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/89 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/89 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/90 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/90 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/91 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/91 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/92 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/92 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/93 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/93 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/94 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/94 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/95 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/95 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/96 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/96 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/97 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/97 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/98 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/98 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/99 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/99 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/100 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/100 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/101 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/101 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/102 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/102 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/103 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/103 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/104 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/104 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/105 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/105 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/106 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/106 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/107 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/107 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/108 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/108 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/109 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/109 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/110 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/110 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/111 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/111 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/112 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/112 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/113 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/113 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/114 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/114 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/115 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/115 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/116 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/116 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/117 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/117 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/118 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/118 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/119 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/119 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/120 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/120 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/121 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/121 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/122 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/122 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/123 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/123 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/124 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/124 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/125 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/125 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/126 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/126 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/127 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/127 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/128 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/128 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/129 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/129 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/130 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/130 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/131 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/131 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/132 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/132 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/133 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/133 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/134 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/134 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/135 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/135 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/136 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/136 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/137 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/137 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/138 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/138 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/139 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/139 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/140 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/140 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/141 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/141 (1 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/142 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/142 (0 ms) 10: [ RUN ] SaneInput/PmeGatherTest.ReproducesOutputs/143 10: [ OK ] SaneInput/PmeGatherTest.ReproducesOutputs/143 (0 ms) 10: [----------] 144 tests from SaneInput/PmeGatherTest (25 ms total) 10: 10: [----------] 16 tests from SaneInput/PmeSolveTest 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/14 (1 ms) 10: [ RUN ] SaneInput/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] SaneInput/PmeSolveTest.ReproducesOutputs/15 (0 ms) 10: [----------] 16 tests from SaneInput/PmeSolveTest (10 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/4 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/6 (0 ms) 10: [ RUN ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffQ/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [----------] 8 tests from DifferentEwaldCoeffQ/PmeSolveTest (4 ms total) 10: 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/1 (0 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEwaldCoeffLJ/PmeSolveTest.ReproducesOutputs/7 (1 ms) 10: [----------] 8 tests from DifferentEwaldCoeffLJ/PmeSolveTest (6 ms total) 10: 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/0 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/5 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/11 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/12 (1 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/13 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/14 (0 ms) 10: [ RUN ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 10: [ OK ] DifferentEpsilonR/PmeSolveTest.ReproducesOutputs/15 (0 ms) 10: [----------] 16 tests from DifferentEpsilonR/PmeSolveTest (9 ms total) 10: 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/2 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/3 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/7 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/8 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/9 (1 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/10 (0 ms) 10: [ RUN ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput1/PmeSplineAndSpreadTest.ReproducesOutputs/11 (1 ms) 10: [----------] 12 tests from SaneInput1/PmeSplineAndSpreadTest (9 ms total) 10: 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/1 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/2 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/3 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/4 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/5 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/7 (1 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/8 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/9 (0 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/10 (2 ms) 10: [ RUN ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput2/PmeSplineAndSpreadTest.ReproducesOutputs/11 (1 ms) 10: [----------] 12 tests from SaneInput2/PmeSplineAndSpreadTest (11 ms total) 10: 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/0 (1 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/1 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/2 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/3 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/4 (3 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/5 (4 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/6 (1 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/7 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/8 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/9 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/10 (2 ms) 10: [ RUN ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 10: [ OK ] SaneInput13/PmeSplineAndSpreadTest.ReproducesOutputs/11 (3 ms) 10: [----------] 12 tests from SaneInput13/PmeSplineAndSpreadTest (29 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 257 tests from 10 test cases ran. (142 ms total) 10: [ PASSED ] 257 tests. 10/31 Test #10: EwaldUnitTests ................... Passed 0.45 sec test 11 Start 11: FFTUnitTests 11: Test command: /<>/build/openmpi-dp/bin/fft-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/FFTUnitTests.xml" 11: Test timeout computed to be: 30 11: [==========] Running 14 tests from 4 test cases. 11: [----------] Global test environment set-up. 11: [----------] 2 tests from ManyFFTTest 11: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) 11: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test 11: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (12 ms) 11: [----------] 2 tests from ManyFFTTest (19 ms total) 11: 11: [----------] 1 test from FFTTest 11: [ RUN ] FFTTest.Real2DLength18_15Test 11: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) 11: [----------] 1 test from FFTTest (3 ms total) 11: 11: [----------] 1 test from FFFTest3D 11: [ RUN ] FFFTest3D.Real5_6_9 11: [ OK ] FFFTest3D.Real5_6_9 (1 ms) 11: [----------] 1 test from FFFTest3D (2 ms total) 11: 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (2 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (8 ms) 11: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 11: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (11 ms) 11: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) 11: 11: [----------] Global test environment tear-down 11: [==========] 14 tests from 4 test cases ran. (49 ms total) 11: [ PASSED ] 14 tests. 11/31 Test #11: FFTUnitTests ..................... Passed 0.33 sec test 12 Start 12: GpuUtilsUnitTests 12: Test command: /<>/build/openmpi-dp/bin/gpu_utils-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/GpuUtilsUnitTests.xml" 12: Test timeout computed to be: 30 12: [==========] Running 62 tests from 20 test cases. 12: [----------] Global test environment set-up. 12: [----------] 2 tests from ClfftInitializer 12: [ RUN ] ClfftInitializer.SingleInitializationWorks 12: [ OK ] ClfftInitializer.SingleInitializationWorks (0 ms) 12: [ RUN ] ClfftInitializer.TwoInitializationsWork 12: [ OK ] ClfftInitializer.TwoInitializationsWork (0 ms) 12: [----------] 2 tests from ClfftInitializer (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/0, where TypeParam = int 12: [ RUN ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/0.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/0.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/0.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/1, where TypeParam = double 12: [ RUN ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/1.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/1.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/1.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/2.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/2.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/2.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/2 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTest/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks 12: [ OK ] HostAllocatorTest/3.EmptyMemoryAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTest/3.StatefulAllocatorUsesMemory 12: [ OK ] HostAllocatorTest/3.StatefulAllocatorUsesMemory (0 ms) 12: [----------] 2 tests from HostAllocatorTest/3 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/0.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/0.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/0.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/0 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/1, where TypeParam = double 12: [ RUN ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/1.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/1.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/1.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/1 (0 ms total) 12: 12: [----------] 3 tests from HostAllocatorTestCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks 12: [ OK ] HostAllocatorTestCopyable/2.VectorsWithDefaultHostAllocatorAlwaysWorks (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork 12: [ OK ] HostAllocatorTestCopyable/2.TransfersWithoutPinningWork (0 ms) 12: [ RUN ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve 12: [ OK ] HostAllocatorTestCopyable/2.FillInputAlsoWorksAfterCallingReserve (0 ms) 12: [----------] 3 tests from HostAllocatorTestCopyable/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMem/0.CreateVector 12: [ OK ] HostAllocatorTestNoMem/0.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/0.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/0.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Swap 12: [ OK ] HostAllocatorTestNoMem/0.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/0.Comparison 12: [ OK ] HostAllocatorTestNoMem/0.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/0 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/1, where TypeParam = double 12: [ RUN ] HostAllocatorTestNoMem/1.CreateVector 12: [ OK ] HostAllocatorTestNoMem/1.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/1.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/1.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Swap 12: [ OK ] HostAllocatorTestNoMem/1.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/1.Comparison 12: [ OK ] HostAllocatorTestNoMem/1.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/1 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMem/2.CreateVector 12: [ OK ] HostAllocatorTestNoMem/2.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/2.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/2.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Swap 12: [ OK ] HostAllocatorTestNoMem/2.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/2.Comparison 12: [ OK ] HostAllocatorTestNoMem/2.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/2 (0 ms total) 12: 12: [----------] 5 tests from HostAllocatorTestNoMem/3, where TypeParam = gmx::test::MoveOnly 12: [ RUN ] HostAllocatorTestNoMem/3.CreateVector 12: [ OK ] HostAllocatorTestNoMem/3.CreateVector (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveAssignment 12: [ OK ] HostAllocatorTestNoMem/3.MoveAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.MoveConstruction 12: [ OK ] HostAllocatorTestNoMem/3.MoveConstruction (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Swap 12: [ OK ] HostAllocatorTestNoMem/3.Swap (0 ms) 12: [ RUN ] HostAllocatorTestNoMem/3.Comparison 12: [ OK ] HostAllocatorTestNoMem/3.Comparison (0 ms) 12: [----------] 5 tests from HostAllocatorTestNoMem/3 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0, where TypeParam = int 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/0.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/0.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/0 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1, where TypeParam = double 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/1.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/1.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/1 (0 ms total) 12: 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2, where TypeParam = gmx::BasicVector 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyAssignment 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyAssignment (0 ms) 12: [ RUN ] HostAllocatorTestNoMemCopyable/2.CopyConstruction 12: [ OK ] HostAllocatorTestNoMemCopyable/2.CopyConstruction (0 ms) 12: [----------] 2 tests from HostAllocatorTestNoMemCopyable/2 (0 ms total) 12: 12: [----------] 1 test from HostAllocatorUntypedTest 12: [ RUN ] HostAllocatorUntypedTest.Comparison 12: [ OK ] HostAllocatorUntypedTest.Comparison (0 ms) 12: [----------] 1 test from HostAllocatorUntypedTest (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/0, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/0.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndResizesWithAlignment (1 ms) 12: [ RUN ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/0.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/0.Move 12: [ OK ] AllocatorTest/0.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/0 (1 ms total) 12: 12: [----------] 4 tests from AllocatorTest/1, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/1.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/1.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/1.Move 12: [ OK ] AllocatorTest/1.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/1 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/2, where TypeParam = gmx::Allocator, gmx::HostAllocationPolicy> 12: [ RUN ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/2.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/2.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/2.Move 12: [ OK ] AllocatorTest/2.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/2 (0 ms total) 12: 12: [----------] 4 tests from AllocatorTest/3, where TypeParam = gmx::Allocator 12: [ RUN ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment 12: [ OK ] AllocatorTest/3.AllocatorAlignAllocatesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndResizesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment 12: [ OK ] AllocatorTest/3.VectorAllocatesAndReservesWithAlignment (0 ms) 12: [ RUN ] AllocatorTest/3.Move 12: [ OK ] AllocatorTest/3.Move (0 ms) 12: [----------] 4 tests from AllocatorTest/3 (0 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 62 tests from 20 test cases ran. (1 ms total) 12: [ PASSED ] 62 tests. 12/31 Test #12: GpuUtilsUnitTests ................ Passed 0.29 sec test 13 Start 13: HardwareUnitTests 13: Test command: /<>/build/openmpi-dp/bin/hardware-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/HardwareUnitTests.xml" 13: Test timeout computed to be: 30 13: [==========] Running 4 tests from 1 test case. 13: [----------] Global test environment set-up. 13: [----------] 4 tests from HardwareTopologyTest 13: [ RUN ] HardwareTopologyTest.Execute 13: [ OK ] HardwareTopologyTest.Execute (5 ms) 13: [ RUN ] HardwareTopologyTest.HwlocExecute 13: [ OK ] HardwareTopologyTest.HwlocExecute (4 ms) 13: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency 13: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (4 ms) 13: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency 13: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (4 ms) 13: [----------] 4 tests from HardwareTopologyTest (17 ms total) 13: 13: [----------] Global test environment tear-down 13: [==========] 4 tests from 1 test case ran. (17 ms total) 13: [ PASSED ] 4 tests. 13/31 Test #13: HardwareUnitTests ................ Passed 0.31 sec test 14 Start 14: MathUnitTests 14: Test command: /<>/build/openmpi-dp/bin/math-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/MathUnitTests.xml" 14: Test timeout computed to be: 30 14: [==========] Running 204 tests from 29 test cases. 14: [----------] Global test environment set-up. 14: [----------] 1 test from EmptyArrayRefWithPaddingTest 14: [ RUN ] EmptyArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest 14: [ RUN ] EmptyConstArrayRefWithPaddingTest.IsEmpty 14: [ OK ] EmptyConstArrayRefWithPaddingTest.IsEmpty (0 ms) 14: [----------] 1 test from EmptyConstArrayRefWithPaddingTest (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/0, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/0.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/0.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/0 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/1, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/1.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/1.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/1 (0 ms total) 14: 14: [----------] 2 tests from ArrayRefWithPaddingTest/2, where TypeParam = gmx::ArrayRefWithPadding 14: [ RUN ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks 14: [ OK ] ArrayRefWithPaddingTest/2.AssignFromPaddedVectorWorks (0 ms) 14: [ RUN ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks 14: [ OK ] ArrayRefWithPaddingTest/2.ConstructFromPointersWorks (0 ms) 14: [----------] 2 tests from ArrayRefWithPaddingTest/2 (0 ms total) 14: 14: [----------] 8 tests from TranslateAndScaleTest 14: [ RUN ] TranslateAndScaleTest.identityTransformation 14: [ OK ] TranslateAndScaleTest.identityTransformation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationWithIdentityScaling 14: [ OK ] TranslateAndScaleTest.translationWithIdentityScaling (1 ms) 14: [ RUN ] TranslateAndScaleTest.scalingWithZeroTranslation 14: [ OK ] TranslateAndScaleTest.scalingWithZeroTranslation (0 ms) 14: [ RUN ] TranslateAndScaleTest.translationAndScalingNonTrivial 14: [ OK ] TranslateAndScaleTest.translationAndScalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingIdentity 14: [ OK ] TranslateAndScaleTest.scalingIdentity (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingNonTrivial 14: [ OK ] TranslateAndScaleTest.scalingNonTrivial (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseNoZero 14: [ OK ] TranslateAndScaleTest.scalingInverseNoZero (0 ms) 14: [ RUN ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero 14: [ OK ] TranslateAndScaleTest.scalingInverseWithOneScaleDimensionZero (0 ms) 14: [----------] 8 tests from TranslateAndScaleTest (1 ms total) 14: 14: [----------] 12 tests from DensitySimilarityTest 14: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 14: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch 14: [ OK ] DensitySimilarityTest.SimilarityThrowsIfDensitiesDontMatch (0 ms) 14: [ RUN ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect 14: [ OK ] DensitySimilarityTest.CopiedMeasureInnerProductIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero 14: [ OK ] DensitySimilarityTest.RelativeEntropyOfSameDensityIsZero (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 14: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (13 ms) 14: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 14: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 14: [----------] 12 tests from DensitySimilarityTest (39 ms total) 14: 14: [----------] 6 tests from StructureSimilarityTest 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho 14: [ OK ] StructureSimilarityTest.StructureComparedToSelfHasZeroRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSD 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSD (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRho 14: [ OK ] StructureSimilarityTest.YieldsCorrectRho (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRMSDWithIndex (0 ms) 14: [ RUN ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex 14: [ OK ] StructureSimilarityTest.YieldsCorrectRhoWidthIndex (0 ms) 14: [----------] 6 tests from StructureSimilarityTest (0 ms total) 14: 14: [----------] 8 tests from ExponentialMovingAverage 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsZero (0 ms) 14: [ RUN ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative 14: [ OK ] ExponentialMovingAverage.ThrowsWhenLagTimeIsNegative (0 ms) 14: [ RUN ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue 14: [ OK ] ExponentialMovingAverage.LagTimeOneYieldsInstantaneousValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.YieldsCorrectValue 14: [ OK ] ExponentialMovingAverage.YieldsCorrectValue (0 ms) 14: [ RUN ] ExponentialMovingAverage.SetAverageCorrectly 14: [ OK ] ExponentialMovingAverage.SetAverageCorrectly (0 ms) 14: [ RUN ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing 14: [ OK ] ExponentialMovingAverage.DeterminesCorrectlyIfIncreasing (0 ms) 14: [ RUN ] ExponentialMovingAverage.InverseLagTimeCorrect 14: [ OK ] ExponentialMovingAverage.InverseLagTimeCorrect (0 ms) 14: [ RUN ] ExponentialMovingAverage.RoundTripAsKeyValueTree 14: [ OK ] ExponentialMovingAverage.RoundTripAsKeyValueTree (0 ms) 14: [----------] 8 tests from ExponentialMovingAverage (0 ms total) 14: 14: [----------] 21 tests from FunctionTest 14: [ RUN ] FunctionTest.StaticLog2 14: [ OK ] FunctionTest.StaticLog2 (0 ms) 14: [ RUN ] FunctionTest.Log2I32Bit 14: [ OK ] FunctionTest.Log2I32Bit (0 ms) 14: [ RUN ] FunctionTest.Log2I64Bit 14: [ OK ] FunctionTest.Log2I64Bit (0 ms) 14: [ RUN ] FunctionTest.GreatestCommonDivisor 14: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 14: [ RUN ] FunctionTest.InvsqrtFloat 14: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvsqrtDouble 14: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvsqrtInteger 14: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 14: [ RUN ] FunctionTest.InvcbrtFloat 14: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 14: [ RUN ] FunctionTest.InvcbrtDouble 14: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 14: [ RUN ] FunctionTest.InvcbrtInteger 14: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 14: [ RUN ] FunctionTest.SixthrootFloat 14: [ OK ] FunctionTest.SixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.SixthrootDouble 14: [ OK ] FunctionTest.SixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.SixthrootInteger 14: [ OK ] FunctionTest.SixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootFloat 14: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootDouble 14: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 14: [ RUN ] FunctionTest.InvsixthrootInteger 14: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 14: [ RUN ] FunctionTest.Powers 14: [ OK ] FunctionTest.Powers (0 ms) 14: [ RUN ] FunctionTest.ErfInvFloat 14: [ OK ] FunctionTest.ErfInvFloat (0 ms) 14: [ RUN ] FunctionTest.ErfInvDouble 14: [ OK ] FunctionTest.ErfInvDouble (1 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 14: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 14: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) 14: [----------] 21 tests from FunctionTest (1 ms total) 14: 14: [----------] 4 tests from GaussianOn1DLattice 14: [ RUN ] GaussianOn1DLattice.sumsCloseToOne 14: [ OK ] GaussianOn1DLattice.sumsCloseToOne (0 ms) 14: [ RUN ] GaussianOn1DLattice.isCorrect 14: [ OK ] GaussianOn1DLattice.isCorrect (0 ms) 14: [ RUN ] GaussianOn1DLattice.complementaryAmplitudesSumToZero 14: [ OK ] GaussianOn1DLattice.complementaryAmplitudesSumToZero (0 ms) 14: [ RUN ] GaussianOn1DLattice.doesNotOverflowForLargeRange 14: [ OK ] GaussianOn1DLattice.doesNotOverflowForLargeRange (0 ms) 14: [----------] 4 tests from GaussianOn1DLattice (0 ms total) 14: 14: [----------] 9 tests from GaussTransformTest 14: [ RUN ] GaussTransformTest.isZeroUponConstruction 14: [ OK ] GaussTransformTest.isZeroUponConstruction (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss 14: [ OK ] GaussTransformTest.isZeroAddingZeroAmplitudeGauss (0 ms) 14: [ RUN ] GaussTransformTest.isZeroAfterSettingZero 14: [ OK ] GaussTransformTest.isZeroAfterSettingZero (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinX 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinX (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinY 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinY (0 ms) 14: [ RUN ] GaussTransformTest.isZeroWhenOutsideRangeinZ 14: [ OK ] GaussTransformTest.isZeroWhenOutsideRangeinZ (0 ms) 14: [ RUN ] GaussTransformTest.complementaryGaussAddToZero 14: [ OK ] GaussTransformTest.complementaryGaussAddToZero (0 ms) 14: [ RUN ] GaussTransformTest.centerGaussianInCubeHasExpectedValues 14: [ OK ] GaussTransformTest.centerGaussianInCubeHasExpectedValues (0 ms) 14: [ RUN ] GaussTransformTest.view 14: [ OK ] GaussTransformTest.view (0 ms) 14: [----------] 9 tests from GaussTransformTest (0 ms total) 14: 14: [----------] 3 tests from DensityFittingForce 14: [ RUN ] DensityFittingForce.isZeroWhenMatchingDensity 14: [ OK ] DensityFittingForce.isZeroWhenMatchingDensity (0 ms) 14: [ RUN ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections 14: [ OK ] DensityFittingForce.isZeroWhenMismatchingSameAllDirections (0 ms) 14: [ RUN ] DensityFittingForce.pullsTowardsDerivative 14: [ OK ] DensityFittingForce.pullsTowardsDerivative (0 ms) 14: [----------] 3 tests from DensityFittingForce (0 ms total) 14: 14: [----------] 2 tests from InvertMatrixTest 14: [ RUN ] InvertMatrixTest.IdentityIsImpotent 14: [ OK ] InvertMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertMatrixTest.ComputesInverse 14: [ OK ] InvertMatrixTest.ComputesInverse (0 ms) 14: [----------] 2 tests from InvertMatrixTest (0 ms total) 14: 14: [----------] 2 tests from InvertBoxMatrixTest 14: [ RUN ] InvertBoxMatrixTest.IdentityIsImpotent 14: [ OK ] InvertBoxMatrixTest.IdentityIsImpotent (0 ms) 14: [ RUN ] InvertBoxMatrixTest.ComputesInverseInPlace 14: [ OK ] InvertBoxMatrixTest.ComputesInverseInPlace (0 ms) 14: [----------] 2 tests from InvertBoxMatrixTest (0 ms total) 14: 14: [----------] 15 tests from MatrixTest 14: [ RUN ] MatrixTest.canSetFromArray 14: [ OK ] MatrixTest.canSetFromArray (0 ms) 14: [ RUN ] MatrixTest.canSetStaticallyFromList 14: [ OK ] MatrixTest.canSetStaticallyFromList (0 ms) 14: [ RUN ] MatrixTest.canConstructAndFill 14: [ OK ] MatrixTest.canConstructAndFill (0 ms) 14: [ RUN ] MatrixTest.canSetValues 14: [ OK ] MatrixTest.canSetValues (0 ms) 14: [ RUN ] MatrixTest.canCopyAssign 14: [ OK ] MatrixTest.canCopyAssign (0 ms) 14: [ RUN ] MatrixTest.canSwap 14: [ OK ] MatrixTest.canSwap (0 ms) 14: [ RUN ] MatrixTest.staticMultiDimArrayExtent 14: [ OK ] MatrixTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MatrixTest.determinantWorks 14: [ OK ] MatrixTest.determinantWorks (0 ms) 14: [ RUN ] MatrixTest.noninvertableDeterminantIsZero 14: [ OK ] MatrixTest.noninvertableDeterminantIsZero (0 ms) 14: [ RUN ] MatrixTest.determinantOfDiagonalMatrix 14: [ OK ] MatrixTest.determinantOfDiagonalMatrix (0 ms) 14: [ RUN ] MatrixTest.traceWorks 14: [ OK ] MatrixTest.traceWorks (0 ms) 14: [ RUN ] MatrixTest.transposeWorks 14: [ OK ] MatrixTest.transposeWorks (0 ms) 14: [ RUN ] MatrixTest.transposeOfSymmetricMatrix 14: [ OK ] MatrixTest.transposeOfSymmetricMatrix (0 ms) 14: [ RUN ] MatrixTest.canCreateFromLegacyMatrix 14: [ OK ] MatrixTest.canCreateFromLegacyMatrix (0 ms) 14: [ RUN ] MatrixTest.canFillLegacyMatrix 14: [ OK ] MatrixTest.canFillLegacyMatrix (0 ms) 14: [----------] 15 tests from MatrixTest (0 ms total) 14: 14: [----------] 25 tests from MultiDimArrayTest 14: [ RUN ] MultiDimArrayTest.canConstructAndFillStatic 14: [ OK ] MultiDimArrayTest.canConstructAndFillStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canConstructAndFillDynamic 14: [ OK ] MultiDimArrayTest.canConstructAndFillDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInStatic 14: [ OK ] MultiDimArrayTest.canSetValuesInStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSetValuesInDynamic 14: [ OK ] MultiDimArrayTest.canSetValuesInDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructStatic 14: [ OK ] MultiDimArrayTest.canMoveConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveConstructDynamic 14: [ OK ] MultiDimArrayTest.canMoveConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignStatic 14: [ OK ] MultiDimArrayTest.canMoveAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canMoveAssignDynamic 14: [ OK ] MultiDimArrayTest.canMoveAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructStatic 14: [ OK ] MultiDimArrayTest.canCopyConstructStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyConstructDynamic 14: [ OK ] MultiDimArrayTest.canCopyConstructDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignStatic 14: [ OK ] MultiDimArrayTest.canCopyAssignStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canCopyAssignDynamic 14: [ OK ] MultiDimArrayTest.canCopyAssignDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapStatic 14: [ OK ] MultiDimArrayTest.canSwapStatic (0 ms) 14: [ RUN ] MultiDimArrayTest.canSwapDynamic 14: [ OK ] MultiDimArrayTest.canSwapDynamic (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizesToCorrectExtent (0 ms) 14: [ RUN ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue 14: [ OK ] MultiDimArrayTest.dynamicMultiDimArrayResizeAndSetValue (0 ms) 14: [ RUN ] MultiDimArrayTest.staticMultiDimArrayFromArray 14: [ OK ] MultiDimArrayTest.staticMultiDimArrayFromArray (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToView 14: [ OK ] MultiDimArrayTest.conversionToView (0 ms) 14: [ RUN ] MultiDimArrayTest.conversionToConstView 14: [ OK ] MultiDimArrayTest.conversionToConstView (0 ms) 14: [ RUN ] MultiDimArrayTest.viewBegin 14: [ OK ] MultiDimArrayTest.viewBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.viewEnd 14: [ OK ] MultiDimArrayTest.viewEnd (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstBegin 14: [ OK ] MultiDimArrayTest.constViewConstBegin (0 ms) 14: [ RUN ] MultiDimArrayTest.constViewConstEnd 14: [ OK ] MultiDimArrayTest.constViewConstEnd (0 ms) 14: [----------] 25 tests from MultiDimArrayTest (0 ms total) 14: 14: [----------] 4 tests from MultiDimArrayToMdSpanTest 14: [ RUN ] MultiDimArrayToMdSpanTest.convertsToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.convertsToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.constArrayToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.constArrayToMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.nonConstArrayToConstMdSpan (0 ms) 14: [ RUN ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan 14: [ OK ] MultiDimArrayToMdSpanTest.implicitConversionToMdSpan (0 ms) 14: [----------] 4 tests from MultiDimArrayToMdSpanTest (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/0, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/0.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/0.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanCopyAssign 14: [ OK ] PaddedVectorTest/0.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanMoveAssign 14: [ OK ] PaddedVectorTest/0.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/0.CanSwap 14: [ OK ] PaddedVectorTest/0.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/0 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/1, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/1.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/1.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanCopyAssign 14: [ OK ] PaddedVectorTest/1.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanMoveAssign 14: [ OK ] PaddedVectorTest/1.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/1.CanSwap 14: [ OK ] PaddedVectorTest/1.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/1 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/2, where TypeParam = std::allocator 14: [ RUN ] PaddedVectorTest/2.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/2.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanCopyAssign 14: [ OK ] PaddedVectorTest/2.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanMoveAssign 14: [ OK ] PaddedVectorTest/2.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/2.CanSwap 14: [ OK ] PaddedVectorTest/2.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/2 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/3, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/3.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/3.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanCopyAssign 14: [ OK ] PaddedVectorTest/3.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanMoveAssign 14: [ OK ] PaddedVectorTest/3.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/3.CanSwap 14: [ OK ] PaddedVectorTest/3.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/3 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 14: [ RUN ] PaddedVectorTest/4.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/4.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanCopyAssign 14: [ OK ] PaddedVectorTest/4.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanMoveAssign 14: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/4.CanSwap 14: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/4 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/5.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/5.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanCopyAssign 14: [ OK ] PaddedVectorTest/5.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanMoveAssign 14: [ OK ] PaddedVectorTest/5.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/5.CanSwap 14: [ OK ] PaddedVectorTest/5.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/5 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/6, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/6.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/6.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanCopyAssign 14: [ OK ] PaddedVectorTest/6.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanMoveAssign 14: [ OK ] PaddedVectorTest/6.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/6.CanSwap 14: [ OK ] PaddedVectorTest/6.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/6 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/7, where TypeParam = gmx::Allocator 14: [ RUN ] PaddedVectorTest/7.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/7.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanCopyAssign 14: [ OK ] PaddedVectorTest/7.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanMoveAssign 14: [ OK ] PaddedVectorTest/7.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/7.CanSwap 14: [ OK ] PaddedVectorTest/7.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/7 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/8, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/8.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/8.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanCopyAssign 14: [ OK ] PaddedVectorTest/8.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanMoveAssign 14: [ OK ] PaddedVectorTest/8.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/8.CanSwap 14: [ OK ] PaddedVectorTest/8.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/8 (0 ms total) 14: 14: [----------] 4 tests from PaddedVectorTest/9, where TypeParam = gmx::Allocator, gmx::AlignedAllocationPolicy> 14: [ RUN ] PaddedVectorTest/9.ConstructsResizesAndReserves 14: [ OK ] PaddedVectorTest/9.ConstructsResizesAndReserves (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanCopyAssign 14: [ OK ] PaddedVectorTest/9.CanCopyAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanMoveAssign 14: [ OK ] PaddedVectorTest/9.CanMoveAssign (0 ms) 14: [ RUN ] PaddedVectorTest/9.CanSwap 14: [ OK ] PaddedVectorTest/9.CanSwap (0 ms) 14: [----------] 4 tests from PaddedVectorTest/9 (0 ms total) 14: 14: [----------] 37 tests from RVecTest 14: [ RUN ] RVecTest.CanBeStoredInVector 14: [ OK ] RVecTest.CanBeStoredInVector (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyFrom_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyFrom_rvec (0 ms) 14: [ RUN ] RVecTest.ConvertsImplicitlyTo_rvec 14: [ OK ] RVecTest.ConvertsImplicitlyTo_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAsMutable_rvec 14: [ OK ] RVecTest.WorksAsMutable_rvec (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Array 14: [ OK ] RVecTest.WorksAs_rvec_Array (0 ms) 14: [ RUN ] RVecTest.CanAddRVecToRvec 14: [ OK ] RVecTest.CanAddRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanAddAssignRVecToRvec 14: [ OK ] RVecTest.CanAddAssignRVecToRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractRVecFromRvec 14: [ OK ] RVecTest.CanSubtractRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanSubtractAssignRVecFromRvec 14: [ OK ] RVecTest.CanSubtractAssignRVecFromRvec (0 ms) 14: [ RUN ] RVecTest.CanDotProductRVecByRvec 14: [ OK ] RVecTest.CanDotProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanCrossProductRVecByRvec 14: [ OK ] RVecTest.CanCrossProductRVecByRvec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVecInplace 14: [ OK ] RVecTest.CanDivideRVecInplace (0 ms) 14: [ RUN ] RVecTest.CanScaleRVec 14: [ OK ] RVecTest.CanScaleRVec (0 ms) 14: [ RUN ] RVecTest.CanDivideRVec 14: [ OK ] RVecTest.CanDivideRVec (0 ms) 14: [ RUN ] RVecTest.CanDoUnitvFromRVec 14: [ OK ] RVecTest.CanDoUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanSqLengthOfRVec 14: [ OK ] RVecTest.CanSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanLengthOfRVec 14: [ OK ] RVecTest.CanLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToRVec 14: [ OK ] RVecTest.CanCastToRVec (0 ms) 14: [ RUN ] RVecTest.CanCastToDVec 14: [ OK ] RVecTest.CanCastToDVec (0 ms) 14: [ RUN ] RVecTest.CanLeftScalarMultiply 14: [ OK ] RVecTest.CanLeftScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanRightScalarMultiply 14: [ OK ] RVecTest.CanRightScalarMultiply (0 ms) 14: [ RUN ] RVecTest.CanGetUnitvFromRVec 14: [ OK ] RVecTest.CanGetUnitvFromRVec (0 ms) 14: [ RUN ] RVecTest.CanGetSqLengthOfRVec 14: [ OK ] RVecTest.CanGetSqLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanGetLengthOfRVec 14: [ OK ] RVecTest.CanGetLengthOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoCrossProductOfRVec 14: [ OK ] RVecTest.CanDoCrossProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanDoDotProductOfRVec 14: [ OK ] RVecTest.CanDoDotProductOfRVec (0 ms) 14: [ RUN ] RVecTest.CanScaleByVector 14: [ OK ] RVecTest.CanScaleByVector (0 ms) 14: [ RUN ] RVecTest.asIVec 14: [ OK ] RVecTest.asIVec (0 ms) 14: [ RUN ] RVecTest.elementWiseMin 14: [ OK ] RVecTest.elementWiseMin (0 ms) 14: [ RUN ] RVecTest.elementWiseMax 14: [ OK ] RVecTest.elementWiseMax (0 ms) 14: [ RUN ] RVecTest.WorksAs_dvec_Reference 14: [ OK ] RVecTest.WorksAs_dvec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_ivec_Reference 14: [ OK ] RVecTest.WorksAs_ivec_Reference (0 ms) 14: [ RUN ] RVecTest.WorksAs_rvec_Reference 14: [ OK ] RVecTest.WorksAs_rvec_Reference (0 ms) 14: [ RUN ] RVecTest.CopyConstructorWorks 14: [ OK ] RVecTest.CopyConstructorWorks (0 ms) 14: [ RUN ] RVecTest.CopyAssignmentWorks 14: [ OK ] RVecTest.CopyAssignmentWorks (0 ms) 14: [ RUN ] RVecTest.MoveConstructorWorks 14: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 14: [ RUN ] RVecTest.MoveAssignmentWorks 14: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) 14: [----------] 37 tests from RVecTest (1 ms total) 14: 14: [----------] Global test environment tear-down 14: [==========] 204 tests from 29 test cases ran. (42 ms total) 14: [ PASSED ] 204 tests. 14/31 Test #14: MathUnitTests .................... Passed 0.33 sec test 15 Start 15: MdrunUtilityUnitTests 15: Test command: /<>/build/openmpi-dp/bin/mdrunutility-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/MdrunUtilityUnitTests.xml" 15: Test timeout computed to be: 30 15: [==========] Running 17 tests from 1 test case. 15: [----------] Global test environment set-up. 15: [----------] 17 tests from ThreadAffinityTest 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenDisabled 15: [ OK ] ThreadAffinityTest.DoesNothingWhenDisabled (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWhenNotSupported 15: [ OK ] ThreadAffinityTest.DoesNothingWhenNotSupported (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooFewUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyUserSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithAutoAndTooManyAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithUnknownHardware 15: [ OK ] ThreadAffinityTest.DoesNothingWithUnknownHardware (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooManyThreads 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooManyThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeOffset 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeOffset (0 ms) 15: [ RUN ] ThreadAffinityTest.DoesNothingWithTooLargeStride 15: [ OK ] ThreadAffinityTest.DoesNothingWithTooLargeStride (1 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithAuto 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced 15: [ OK ] ThreadAffinityTest.PinsSingleThreadWithOffsetWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread 15: NOTE: Affinity setting failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 15: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 15: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 15: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 15: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 15: NOTE: Affinity setting for 1/2 threads failed. 15: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (1 ms) 15: [----------] 17 tests from ThreadAffinityTest (2 ms total) 15: 15: [----------] Global test environment tear-down 15: [==========] 17 tests from 1 test case ran. (2 ms total) 15: [ PASSED ] 17 tests. 15/31 Test #15: MdrunUtilityUnitTests ............ Passed 0.29 sec test 16 Start 16: MdrunUtilityMpiUnitTests 16: Test command: /usr/bin/mpiexec.openmpi "-np" "4" "-host" "localhost" "/<>/build/openmpi-dp/bin/mdrunutility-mpi-test" "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/MdrunUtilityMpiUnitTests.xml" 16: Test timeout computed to be: 30 16: [==========] Running 13 tests from 2 test cases. 16: [----------] Global test environment set-up. 16: [----------] 6 tests from ThreadAffinityMultiRankTest 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode 16: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (71 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 16: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes 16: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (1 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled 16: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 16: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 16: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms) 16: [----------] 6 tests from ThreadAffinityMultiRankTest (74 ms total) 16: 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMaster (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMasterOnly (1 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMasterOnly (0 ms) 16: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly 16: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMasterOnly (1 ms) 16: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (3 ms total) 16: 16: [----------] Global test environment tear-down 16: [==========] 13 tests from 2 test cases ran. (77 ms total) 16: [ PASSED ] 13 tests. 16/31 Test #16: MdrunUtilityMpiUnitTests ......... Passed 0.39 sec test 17 Start 17: MDSpanTests 17: Test command: /<>/build/openmpi-dp/bin/mdspan-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/MDSpanTests.xml" 17: Test timeout computed to be: 30 17: [==========] Running 32 tests from 7 test cases. 17: [----------] Global test environment set-up. 17: [----------] 4 tests from BasicAccessorPolicy 17: [ RUN ] BasicAccessorPolicy.Decay 17: [ OK ] BasicAccessorPolicy.Decay (0 ms) 17: [ RUN ] BasicAccessorPolicy.Access 17: [ OK ] BasicAccessorPolicy.Access (0 ms) 17: [ RUN ] BasicAccessorPolicy.Offset 17: [ OK ] BasicAccessorPolicy.Offset (0 ms) 17: [ RUN ] BasicAccessorPolicy.CopyAccessor 17: [ OK ] BasicAccessorPolicy.CopyAccessor (0 ms) 17: [----------] 4 tests from BasicAccessorPolicy (0 ms total) 17: 17: [----------] 4 tests from ExtentsTest 17: [ RUN ] ExtentsTest.Construction 17: [ OK ] ExtentsTest.Construction (0 ms) 17: [ RUN ] ExtentsTest.PurelyStatic 17: [ OK ] ExtentsTest.PurelyStatic (0 ms) 17: [ RUN ] ExtentsTest.RankNought 17: [ OK ] ExtentsTest.RankNought (0 ms) 17: [ RUN ] ExtentsTest.Assignment 17: [ OK ] ExtentsTest.Assignment (0 ms) 17: [----------] 4 tests from ExtentsTest (0 ms total) 17: 17: [----------] 8 tests from MdSpanExtension 17: [ RUN ] MdSpanExtension.SlicingAllStatic 17: [ OK ] MdSpanExtension.SlicingAllStatic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingDynamic 17: [ OK ] MdSpanExtension.SlicingDynamic (0 ms) 17: [ RUN ] MdSpanExtension.SlicingAllStatic3D 17: [ OK ] MdSpanExtension.SlicingAllStatic3D (0 ms) 17: [ RUN ] MdSpanExtension.SlicingEqualsView3D 17: [ OK ] MdSpanExtension.SlicingEqualsView3D (0 ms) 17: [ RUN ] MdSpanExtension.additionWorks 17: [ OK ] MdSpanExtension.additionWorks (0 ms) 17: [ RUN ] MdSpanExtension.subtractionWorks 17: [ OK ] MdSpanExtension.subtractionWorks (0 ms) 17: [ RUN ] MdSpanExtension.multiplicationWorks 17: [ OK ] MdSpanExtension.multiplicationWorks (0 ms) 17: [ RUN ] MdSpanExtension.divisionWorks 17: [ OK ] MdSpanExtension.divisionWorks (0 ms) 17: [----------] 8 tests from MdSpanExtension (0 ms total) 17: 17: [----------] 3 tests from LayoutTests 17: [ RUN ] LayoutTests.LayoutRightConstruction 17: [ OK ] LayoutTests.LayoutRightConstruction (0 ms) 17: [ RUN ] LayoutTests.LayoutRightProperties 17: [ OK ] LayoutTests.LayoutRightProperties (0 ms) 17: [ RUN ] LayoutTests.LayoutRightOperator 17: [ OK ] LayoutTests.LayoutRightOperator (0 ms) 17: [----------] 3 tests from LayoutTests (0 ms total) 17: 17: [----------] 1 test from MdSpanTest 17: [ RUN ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly 17: [ OK ] MdSpanTest.MdSpanWrapsBasicMdSpanCorrectly (0 ms) 17: [----------] 1 test from MdSpanTest (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/0, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/0.Rank 17: [ OK ] MdSpanTest/0.Rank (0 ms) 17: [ RUN ] MdSpanTest/0.DynamicRank 17: [ OK ] MdSpanTest/0.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/0.Extents 17: [ OK ] MdSpanTest/0.Extents (0 ms) 17: [ RUN ] MdSpanTest/0.Strides 17: [ OK ] MdSpanTest/0.Strides (0 ms) 17: [ RUN ] MdSpanTest/0.Properties 17: [ OK ] MdSpanTest/0.Properties (0 ms) 17: [ RUN ] MdSpanTest/0.Operator 17: [ OK ] MdSpanTest/0.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/0 (0 ms total) 17: 17: [----------] 6 tests from MdSpanTest/1, where TypeParam = gmx::basic_mdspan, gmx::layout_right, gmx::accessor_basic > 17: [ RUN ] MdSpanTest/1.Rank 17: [ OK ] MdSpanTest/1.Rank (0 ms) 17: [ RUN ] MdSpanTest/1.DynamicRank 17: [ OK ] MdSpanTest/1.DynamicRank (0 ms) 17: [ RUN ] MdSpanTest/1.Extents 17: [ OK ] MdSpanTest/1.Extents (0 ms) 17: [ RUN ] MdSpanTest/1.Strides 17: [ OK ] MdSpanTest/1.Strides (0 ms) 17: [ RUN ] MdSpanTest/1.Properties 17: [ OK ] MdSpanTest/1.Properties (0 ms) 17: [ RUN ] MdSpanTest/1.Operator 17: [ OK ] MdSpanTest/1.Operator (0 ms) 17: [----------] 6 tests from MdSpanTest/1 (0 ms total) 17: 17: [----------] Global test environment tear-down 17: [==========] 32 tests from 7 test cases ran. (0 ms total) 17: [ PASSED ] 32 tests. 17/31 Test #17: MDSpanTests ...................... Passed 0.30 sec test 18 Start 18: OnlineHelpUnitTests 18: Test command: /<>/build/openmpi-dp/bin/onlinehelp-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/OnlineHelpUnitTests.xml" 18: Test timeout computed to be: 30 18: [==========] Running 22 tests from 4 test cases. 18: [----------] Global test environment set-up. 18: [----------] 6 tests from TextTableFormatterTest 18: [ RUN ] TextTableFormatterTest.HandlesBasicCase 18: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesIndentation 18: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines 18: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding 18: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 18: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns 18: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) 18: [----------] 6 tests from TextTableFormatterTest (0 ms total) 18: 18: [----------] 3 tests from HelpManagerTest 18: [ RUN ] HelpManagerTest.HandlesRootTopic 18: [ OK ] HelpManagerTest.HandlesRootTopic (0 ms) 18: [ RUN ] HelpManagerTest.HandlesSubTopics 18: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 18: [ RUN ] HelpManagerTest.HandlesInvalidTopics 18: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) 18: [----------] 3 tests from HelpManagerTest (0 ms total) 18: 18: [----------] 2 tests from HelpTopicFormattingTest 18: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic 18: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 18: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics 18: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) 18: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 18: 18: [----------] 11 tests from HelpWriterContextTest 18: [ RUN ] HelpWriterContextTest.FormatsParagraphs 18: [ OK ] HelpWriterContextTest.FormatsParagraphs (1 ms) 18: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs 18: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 18: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace 18: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralText 18: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 18: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsBulletList 18: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList 18: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 18: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsGridTable 18: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 18: [ RUN ] HelpWriterContextTest.FormatsTitles 18: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) 18: [----------] 11 tests from HelpWriterContextTest (1 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 22 tests from 4 test cases ran. (1 ms total) 18: [ PASSED ] 22 tests. 18/31 Test #18: OnlineHelpUnitTests .............. Passed 0.29 sec test 19 Start 19: OptionsUnitTests 19: Test command: /<>/build/openmpi-dp/bin/options-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/OptionsUnitTests.xml" 19: Test timeout computed to be: 30 19: [==========] Running 110 tests from 18 test cases. 19: [----------] Global test environment set-up. 19: [----------] 5 tests from AbstractOptionStorageTest 19: [ RUN ] AbstractOptionStorageTest.HandlesSetInFinish 19: [ OK ] AbstractOptionStorageTest.HandlesSetInFinish (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueRemoval 19: [ OK ] AbstractOptionStorageTest.HandlesValueRemoval (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.HandlesTooManyValueAddition 19: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 19: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 19: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) 19: [----------] 5 tests from AbstractOptionStorageTest (1 ms total) 19: 19: [----------] 8 tests from FileNameOptionTest 19: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredOptionWithoutValue 19: [ OK ] FileNameOptionTest.HandlesRequiredOptionWithoutValue (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalUnsetOption 19: [ OK ] FileNameOptionTest.HandlesOptionalUnsetOption (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalDefaultValueWithoutExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesRequiredCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension 19: [ OK ] FileNameOptionTest.HandlesOptionalCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnUnknownFileSuffix (0 ms) 19: [ RUN ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix 19: [ OK ] FileNameOptionTest.GivesErrorOnInvalidFileSuffix (0 ms) 19: [----------] 8 tests from FileNameOptionTest (0 ms total) 19: 19: [----------] 15 tests from FileNameOptionManagerTest 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension 19: [ OK ] FileNameOptionManagerTest.AddsMissingCustomDefaultExtension (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingGenericInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingDefaultInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile 19: [ OK ] FileNameOptionManagerTest.GivesErrorOnMissingRequiredInputFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingDefaultInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified 19: [ OK ] FileNameOptionManagerTest.AcceptsMissingRequiredInputFileIfSpecified (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalDefaultNameBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForRequiredFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile 19: [ OK ] FileNameOptionManagerTest.AddsMissingExtensionForOptionalFromDefaultNameOptionBasedOnExistingFile (0 ms) 19: [ RUN ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking 19: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 19: [----------] 15 tests from FileNameOptionManagerTest (0 ms total) 19: 19: [----------] 1 test from OptionsTest 19: [ RUN ] OptionsTest.FailsOnNonsafeStorage 19: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) 19: [----------] 1 test from OptionsTest (0 ms total) 19: 19: [----------] 9 tests from OptionsAssignerTest 19: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter 19: [ OK ] OptionsAssignerTest.HandlesMissingRequiredParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue 19: [ OK ] OptionsAssignerTest.HandlesRequiredParameterWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesInvalidMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesInvalidMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleParameter 19: [ OK ] OptionsAssignerTest.HandlesMultipleParameter (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMissingValue 19: [ OK ] OptionsAssignerTest.HandlesMissingValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesExtraValue 19: [ OK ] OptionsAssignerTest.HandlesExtraValue (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesGroups 19: [ OK ] OptionsAssignerTest.HandlesGroups (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesSections 19: [ OK ] OptionsAssignerTest.HandlesSections (0 ms) 19: [ RUN ] OptionsAssignerTest.HandlesMultipleSources 19: [ OK ] OptionsAssignerTest.HandlesMultipleSources (0 ms) 19: [----------] 9 tests from OptionsAssignerTest (0 ms total) 19: 19: [----------] 4 tests from OptionsAssignerBooleanTest 19: [ RUN ] OptionsAssignerBooleanTest.StoresYesValue 19: [ OK ] OptionsAssignerBooleanTest.StoresYesValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue 19: [ OK ] OptionsAssignerBooleanTest.SetsBooleanWithoutExplicitValue (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo 19: [ OK ] OptionsAssignerBooleanTest.ClearsBooleanWithPrefixNo (0 ms) 19: [ RUN ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue 19: [ OK ] OptionsAssignerBooleanTest.HandlesBooleanWithPrefixAndValue (0 ms) 19: [----------] 4 tests from OptionsAssignerBooleanTest (0 ms total) 19: 19: [----------] 13 tests from OptionsAssignerIntegerTest 19: [ RUN ] OptionsAssignerIntegerTest.StoresSingleValue 19: [ OK ] OptionsAssignerIntegerTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesInvalidValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesInvalidValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesOverflow 19: [ OK ] OptionsAssignerIntegerTest.HandlesOverflow (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet 19: [ OK ] OptionsAssignerIntegerTest.StoresDefaultValueIfSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet 19: [ OK ] OptionsAssignerIntegerTest.HandlesDefaultValueIfSetWhenNotSet (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesBothDefaultValues 19: [ OK ] OptionsAssignerIntegerTest.HandlesBothDefaultValues (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.StoresToVector 19: [ OK ] OptionsAssignerIntegerTest.StoresToVector (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectors 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectors (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorFromSingleValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment 19: [ OK ] OptionsAssignerIntegerTest.HandlesVectorsWithDefaultValueWithInvalidAssignment (0 ms) 19: [----------] 13 tests from OptionsAssignerIntegerTest (0 ms total) 19: 19: [----------] 5 tests from OptionsAssignerDoubleTest 19: [ RUN ] OptionsAssignerDoubleTest.StoresSingleValue 19: [ OK ] OptionsAssignerDoubleTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.StoresValueFromFloat 19: [ OK ] OptionsAssignerDoubleTest.StoresValueFromFloat (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesEmptyValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesEmptyValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPreSetScaleValue (0 ms) 19: [ RUN ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue 19: [ OK ] OptionsAssignerDoubleTest.HandlesPostSetScaleValue (0 ms) 19: [----------] 5 tests from OptionsAssignerDoubleTest (0 ms total) 19: 19: [----------] 9 tests from OptionsAssignerStringTest 19: [ RUN ] OptionsAssignerStringTest.StoresSingleValue 19: [ OK ] OptionsAssignerStringTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray 19: [ OK ] OptionsAssignerStringTest.HandlesEnumValueFromNullTerminatedArray (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesIncorrectEnumValue 19: [ OK ] OptionsAssignerStringTest.HandlesIncorrectEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.CompletesEnumValue 19: [ OK ] OptionsAssignerStringTest.CompletesEnumValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumWithNoValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumWithNoValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerStringTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 9 tests from OptionsAssignerStringTest (0 ms total) 19: 19: [----------] 6 tests from OptionsAssignerEnumTest 19: [ RUN ] OptionsAssignerEnumTest.StoresSingleValue 19: [ OK ] OptionsAssignerEnumTest.StoresSingleValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.StoresVectorValues 19: [ OK ] OptionsAssignerEnumTest.StoresVectorValues (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange 19: [ OK ] OptionsAssignerEnumTest.HandlesInitialValueOutOfRange (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValue 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValue (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVariable (0 ms) 19: [ RUN ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector 19: [ OK ] OptionsAssignerEnumTest.HandlesEnumDefaultValueFromVector (0 ms) 19: [----------] 6 tests from OptionsAssignerEnumTest (0 ms total) 19: 19: [----------] 8 tests from RepeatingOptionSectionTest 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption 19: [ OK ] RepeatingOptionSectionTest.HandlesNoInstanceWithRequiredOption (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesSingleInstance 19: [ OK ] RepeatingOptionSectionTest.HandlesSingleInstance (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesDefaultValue 19: [ OK ] RepeatingOptionSectionTest.HandlesDefaultValue (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesTwoInstances 19: [ OK ] RepeatingOptionSectionTest.HandlesTwoInstances (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithImplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault 19: [ OK ] RepeatingOptionSectionTest.HandlesUnsetOptionWithExplicitDefault (0 ms) 19: [ RUN ] RepeatingOptionSectionTest.HandlesNestedSections 19: [ OK ] RepeatingOptionSectionTest.HandlesNestedSections (0 ms) 19: [----------] 8 tests from RepeatingOptionSectionTest (0 ms total) 19: 19: [----------] 1 test from TimeUnitManagerTest 19: [ RUN ] TimeUnitManagerTest.BasicOperations 19: [ OK ] TimeUnitManagerTest.BasicOperations (0 ms) 19: [----------] 1 test from TimeUnitManagerTest (0 ms total) 19: 19: [----------] 4 tests from TimeUnitBehaviorTest 19: [ RUN ] TimeUnitBehaviorTest.ScalesAssignedOptionValue 19: [ OK ] TimeUnitBehaviorTest.ScalesAssignedOptionValue (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues 19: [ OK ] TimeUnitBehaviorTest.DoesNotScaleDefaultValues (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources 19: [ OK ] TimeUnitBehaviorTest.ScalesUserInputWithMultipleSources (0 ms) 19: [ RUN ] TimeUnitBehaviorTest.TimeUnitOptionWorks 19: [ OK ] TimeUnitBehaviorTest.TimeUnitOptionWorks (0 ms) 19: [----------] 4 tests from TimeUnitBehaviorTest (0 ms total) 19: 19: [----------] 2 tests from TreeValueSupportAssignTest 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTree 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTree (0 ms) 19: [ RUN ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays 19: [ OK ] TreeValueSupportAssignTest.AssignsFromTreeWithArrays (0 ms) 19: [----------] 2 tests from TreeValueSupportAssignTest (0 ms total) 19: 19: [----------] 1 test from TreeValueSupportAssignErrorTest 19: [ RUN ] TreeValueSupportAssignErrorTest.HandlesInvalidValue 19: [ OK ] TreeValueSupportAssignErrorTest.HandlesInvalidValue (0 ms) 19: [----------] 1 test from TreeValueSupportAssignErrorTest (0 ms total) 19: 19: [----------] 5 tests from TreeValueSupportCheckTest 19: [ RUN ] TreeValueSupportCheckTest.HandlesEmpty 19: [ OK ] TreeValueSupportCheckTest.HandlesEmpty (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 19: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 19: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 19: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 19: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) 19: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 19: 19: [----------] 6 tests from TreeValueSupportAdjustTest 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (1 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues 19: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues 19: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues 19: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 19: [ RUN ] TreeValueSupportAdjustTest.OrdersValues 19: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) 19: [----------] 6 tests from TreeValueSupportAdjustTest (1 ms total) 19: 19: [----------] 8 tests from TreeValueSupportTest 19: [ RUN ] TreeValueSupportTest.SupportsBooleanOption 19: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsIntegerOption 19: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsInt64Option 19: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsStringOption 19: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsFloatOption 19: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsDoubleOption 19: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumIntOption 19: [ OK ] TreeValueSupportTest.SupportsEnumIntOption (0 ms) 19: [ RUN ] TreeValueSupportTest.SupportsEnumOption 19: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) 19: [----------] 8 tests from TreeValueSupportTest (0 ms total) 19: 19: [----------] Global test environment tear-down 19: [==========] 110 tests from 18 test cases ran. (2 ms total) 19: [ PASSED ] 110 tests. 19/31 Test #19: OptionsUnitTests ................. Passed 0.29 sec test 20 Start 20: PbcutilUnitTest 20: Test command: /<>/build/openmpi-dp/bin/pbcutil-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/PbcutilUnitTest.xml" 20: Test timeout computed to be: 30 20: [==========] Running 3 tests from 2 test cases. 20: [----------] Global test environment set-up. 20: [----------] 1 test from PbcTest 20: [ RUN ] PbcTest.CalcShiftsWorks 20: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 20: [----------] 1 test from PbcTest (1 ms total) 20: 20: [----------] 2 tests from PbcEnumsTest 20: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.CenteringTypeNamesAreCorrect (0 ms) 20: [ RUN ] PbcEnumsTest.UnitCellTypeNamesAreCorrect 20: [ OK ] PbcEnumsTest.UnitCellTypeNamesAreCorrect (0 ms) 20: [----------] 2 tests from PbcEnumsTest (0 ms total) 20: 20: [----------] Global test environment tear-down 20: [==========] 3 tests from 2 test cases ran. (1 ms total) 20: [ PASSED ] 3 tests. 20/31 Test #20: PbcutilUnitTest .................. Passed 0.29 sec test 21 Start 21: RandomUnitTests 21: Test command: /<>/build/openmpi-dp/bin/random-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/RandomUnitTests.xml" 21: Test timeout computed to be: 30 21: [==========] Running 44 tests from 10 test cases. 21: [----------] Global test environment set-up. 21: [----------] 4 tests from ExponentialDistributionTest 21: [ RUN ] ExponentialDistributionTest.Output 21: [ OK ] ExponentialDistributionTest.Output (0 ms) 21: [ RUN ] ExponentialDistributionTest.Logical 21: [ OK ] ExponentialDistributionTest.Logical (0 ms) 21: [ RUN ] ExponentialDistributionTest.Reset 21: [ OK ] ExponentialDistributionTest.Reset (0 ms) 21: [ RUN ] ExponentialDistributionTest.AltParam 21: [ OK ] ExponentialDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from ExponentialDistributionTest (0 ms total) 21: 21: [----------] 4 tests from GammaDistributionTest 21: [ RUN ] GammaDistributionTest.Output 21: [ OK ] GammaDistributionTest.Output (0 ms) 21: [ RUN ] GammaDistributionTest.Logical 21: [ OK ] GammaDistributionTest.Logical (0 ms) 21: [ RUN ] GammaDistributionTest.Reset 21: [ OK ] GammaDistributionTest.Reset (0 ms) 21: [ RUN ] GammaDistributionTest.AltParam 21: [ OK ] GammaDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from GammaDistributionTest (0 ms total) 21: 21: [----------] 4 tests from NormalDistributionTest 21: [ RUN ] NormalDistributionTest.Output 21: [ OK ] NormalDistributionTest.Output (0 ms) 21: [ RUN ] NormalDistributionTest.Logical 21: [ OK ] NormalDistributionTest.Logical (0 ms) 21: [ RUN ] NormalDistributionTest.Reset 21: [ OK ] NormalDistributionTest.Reset (0 ms) 21: [ RUN ] NormalDistributionTest.AltParam 21: [ OK ] NormalDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from NormalDistributionTest (0 ms total) 21: 21: [----------] 1 test from SeedTest 21: [ RUN ] SeedTest.makeRandomSeed 21: [ OK ] SeedTest.makeRandomSeed (0 ms) 21: [----------] 1 test from SeedTest (0 ms total) 21: 21: [----------] 6 tests from TabulatedNormalDistributionTest 21: [ RUN ] TabulatedNormalDistributionTest.Output14 21: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Output16 21: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 21: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Logical 21: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.Reset 21: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 21: [ RUN ] TabulatedNormalDistributionTest.AltParam 21: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) 21: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 21: 21: [----------] 1 test from TabulatedNormalDistributionTableTest 21: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties 21: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (1 ms) 21: [----------] 1 test from TabulatedNormalDistributionTableTest (1 ms total) 21: 21: [----------] 6 tests from ThreeFry2x64Test 21: [ RUN ] ThreeFry2x64Test.Logical 21: [ OK ] ThreeFry2x64Test.Logical (0 ms) 21: [ RUN ] ThreeFry2x64Test.InternalCounterSequence 21: [ OK ] ThreeFry2x64Test.InternalCounterSequence (0 ms) 21: [ RUN ] ThreeFry2x64Test.Reseed 21: [ OK ] ThreeFry2x64Test.Reseed (0 ms) 21: [ RUN ] ThreeFry2x64Test.Discard 21: [ OK ] ThreeFry2x64Test.Discard (0 ms) 21: [ RUN ] ThreeFry2x64Test.InvalidCounter 21: [ OK ] ThreeFry2x64Test.InvalidCounter (0 ms) 21: [ RUN ] ThreeFry2x64Test.ExhaustInternalCounter 21: [ OK ] ThreeFry2x64Test.ExhaustInternalCounter (0 ms) 21: [----------] 6 tests from ThreeFry2x64Test (0 ms total) 21: 21: [----------] 4 tests from UniformIntDistributionTest 21: [ RUN ] UniformIntDistributionTest.Output 21: [ OK ] UniformIntDistributionTest.Output (0 ms) 21: [ RUN ] UniformIntDistributionTest.Logical 21: [ OK ] UniformIntDistributionTest.Logical (0 ms) 21: [ RUN ] UniformIntDistributionTest.Reset 21: [ OK ] UniformIntDistributionTest.Reset (0 ms) 21: [ RUN ] UniformIntDistributionTest.AltParam 21: [ OK ] UniformIntDistributionTest.AltParam (0 ms) 21: [----------] 4 tests from UniformIntDistributionTest (0 ms total) 21: 21: [----------] 5 tests from UniformRealDistributionTest 21: [ RUN ] UniformRealDistributionTest.GenerateCanonical 21: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Output 21: [ OK ] UniformRealDistributionTest.Output (0 ms) 21: [ RUN ] UniformRealDistributionTest.Logical 21: [ OK ] UniformRealDistributionTest.Logical (0 ms) 21: [ RUN ] UniformRealDistributionTest.Reset 21: [ OK ] UniformRealDistributionTest.Reset (0 ms) 21: [ RUN ] UniformRealDistributionTest.AltParam 21: [ OK ] UniformRealDistributionTest.AltParam (0 ms) 21: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 21: 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 21: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 21: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) 21: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 21: 21: [----------] Global test environment tear-down 21: [==========] 44 tests from 10 test cases ran. (1 ms total) 21: [ PASSED ] 44 tests. 21/31 Test #21: RandomUnitTests .................. Passed 0.30 sec test 22 Start 22: RestraintTests 22: Test command: /<>/build/openmpi-dp/bin/restraintpotential-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/RestraintTests.xml" 22: Test timeout computed to be: 30 22: [==========] Running 1 test from 1 test case. 22: [----------] Global test environment set-up. 22: [----------] 1 test from RestraintManager 22: [ RUN ] RestraintManager.restraintList 22: [ OK ] RestraintManager.restraintList (0 ms) 22: [----------] 1 test from RestraintManager (0 ms total) 22: 22: [----------] Global test environment tear-down 22: [==========] 1 test from 1 test case ran. (0 ms total) 22: [ PASSED ] 1 test. 22/31 Test #22: RestraintTests ................... Passed 0.29 sec test 23 Start 23: TableUnitTests 23: Test command: /<>/build/openmpi-dp/bin/table-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/TableUnitTests.xml" 23: Test timeout computed to be: 30 23: [==========] Running 20 tests from 2 test cases. 23: [----------] Global test environment set-up. 23: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 23: [ RUN ] SplineTableTest/0.HandlesIncorrectInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) 23: [ RUN ] SplineTableTest/0.Sinc 23: [ OK ] SplineTableTest/0.Sinc (0 ms) 23: [ RUN ] SplineTableTest/0.LJ12 23: [ OK ] SplineTableTest/0.LJ12 (6 ms) 23: [ RUN ] SplineTableTest/0.PmeCorrection 23: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 23: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 23: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/0.TwoFunctions 23: [ OK ] SplineTableTest/0.TwoFunctions (12 ms) 23: [ RUN ] SplineTableTest/0.ThreeFunctions 23: [ OK ] SplineTableTest/0.ThreeFunctions (13 ms) 23: [ RUN ] SplineTableTest/0.Simd 23: [ OK ] SplineTableTest/0.Simd (2 ms) 23: [ RUN ] SplineTableTest/0.SimdTwoFunctions 23: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) 23: [----------] 10 tests from SplineTableTest/0 (46 ms total) 23: 23: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 23: [ RUN ] SplineTableTest/1.HandlesIncorrectInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) 23: [ RUN ] SplineTableTest/1.Sinc 23: [ OK ] SplineTableTest/1.Sinc (1 ms) 23: [ RUN ] SplineTableTest/1.LJ12 23: [ OK ] SplineTableTest/1.LJ12 (16 ms) 23: [ RUN ] SplineTableTest/1.PmeCorrection 23: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) 23: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 23: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 23: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 23: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 23: [ RUN ] SplineTableTest/1.TwoFunctions 23: [ OK ] SplineTableTest/1.TwoFunctions (34 ms) 23: [ RUN ] SplineTableTest/1.ThreeFunctions 23: [ OK ] SplineTableTest/1.ThreeFunctions (37 ms) 23: [ RUN ] SplineTableTest/1.Simd 23: [ OK ] SplineTableTest/1.Simd (7 ms) 23: [ RUN ] SplineTableTest/1.SimdTwoFunctions 23: [ OK ] SplineTableTest/1.SimdTwoFunctions (30 ms) 23: [----------] 10 tests from SplineTableTest/1 (127 ms total) 23: 23: [----------] Global test environment tear-down 23: [==========] 20 tests from 2 test cases ran. (173 ms total) 23: [ PASSED ] 20 tests. 23/31 Test #23: TableUnitTests ................... Passed 0.46 sec test 24 Start 24: TaskAssignmentUnitTests 24: Test command: /<>/build/openmpi-dp/bin/taskassignment-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/TaskAssignmentUnitTests.xml" 24: Test timeout computed to be: 30 24: [==========] Running 3 tests from 2 test cases. 24: [----------] Global test environment set-up. 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest 24: [ RUN ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork 24: [ OK ] UserTaskAssignmentStringHandlingTest.ParsingAndReconstructionWork (0 ms) 24: [ RUN ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid 24: [ OK ] UserTaskAssignmentStringHandlingTest.EmptyStringCanBeValid (0 ms) 24: [----------] 2 tests from UserTaskAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest 24: [ RUN ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow 24: [ OK ] GpuIdAndAssignmentStringHandlingTest.InvalidInputsThrow (0 ms) 24: [----------] 1 test from GpuIdAndAssignmentStringHandlingTest (0 ms total) 24: 24: [----------] Global test environment tear-down 24: [==========] 3 tests from 2 test cases ran. (0 ms total) 24: [ PASSED ] 3 tests. 24/31 Test #24: TaskAssignmentUnitTests .......... Passed 0.29 sec test 25 Start 25: TopologyTest 25: Test command: /<>/build/openmpi-dp/bin/topology-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/TopologyTest.xml" 25: Test timeout computed to be: 30 25: [==========] Running 11 tests from 3 test cases. 25: [----------] Global test environment set-up. 25: [----------] 3 tests from ExclusionBlockTest 25: [ RUN ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks 25: [ OK ] ExclusionBlockTest.ConvertBlockAToExclusionBlocks (0 ms) 25: [ RUN ] ExclusionBlockTest.ConvertExclusionBlockToBlocka 25: [ OK ] ExclusionBlockTest.ConvertExclusionBlockToBlocka (0 ms) 25: [ RUN ] ExclusionBlockTest.MergeExclusions 25: [ OK ] ExclusionBlockTest.MergeExclusions (0 ms) 25: [----------] 3 tests from ExclusionBlockTest (0 ms total) 25: 25: [----------] 2 tests from MtopTest 25: [ RUN ] MtopTest.RangeBasedLoop 25: [ OK ] MtopTest.RangeBasedLoop (0 ms) 25: [ RUN ] MtopTest.Operators 25: [ OK ] MtopTest.Operators (0 ms) 25: [----------] 2 tests from MtopTest (0 ms total) 25: 25: [----------] 6 tests from SymtabTest 25: [ RUN ] SymtabTest.EmptyOnOpen 25: [ OK ] SymtabTest.EmptyOnOpen (0 ms) 25: [ RUN ] SymtabTest.AddSingleEntry 25: [ OK ] SymtabTest.AddSingleEntry (0 ms) 25: [ RUN ] SymtabTest.AddTwoDistinctEntries 25: [ OK ] SymtabTest.AddTwoDistinctEntries (0 ms) 25: [ RUN ] SymtabTest.TryToAddDuplicates 25: [ OK ] SymtabTest.TryToAddDuplicates (0 ms) 25: [ RUN ] SymtabTest.AddLargeNumberOfEntries 25: [ OK ] SymtabTest.AddLargeNumberOfEntries (0 ms) 25: [ RUN ] SymtabTest.NoDuplicatesInLargeTable 25: [ OK ] SymtabTest.NoDuplicatesInLargeTable (0 ms) 25: [----------] 6 tests from SymtabTest (0 ms total) 25: 25: [----------] Global test environment tear-down 25: [==========] 11 tests from 3 test cases ran. (0 ms total) 25: [ PASSED ] 11 tests. 25/31 Test #25: TopologyTest ..................... Passed 0.29 sec test 26 Start 26: PullTest 26: Test command: /<>/build/openmpi-dp/bin/pull-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/PullTest.xml" 26: Test timeout computed to be: 30 26: [==========] Running 5 tests from 1 test case. 26: [----------] Global test environment set-up. 26: [----------] 5 tests from PullTest 26: [ RUN ] PullTest.MaxPullDistanceXyzScrewBox 26: [ OK ] PullTest.MaxPullDistanceXyzScrewBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzCubicBox 26: [ OK ] PullTest.MaxPullDistanceXyzCubicBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzTricBox 26: [ OK ] PullTest.MaxPullDistanceXyzTricBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXyzLongBox 26: [ OK ] PullTest.MaxPullDistanceXyzLongBox (0 ms) 26: [ RUN ] PullTest.MaxPullDistanceXySkewedBox 26: [ OK ] PullTest.MaxPullDistanceXySkewedBox (0 ms) 26: [----------] 5 tests from PullTest (0 ms total) 26: 26: [----------] Global test environment tear-down 26: [==========] 5 tests from 1 test case ran. (0 ms total) 26: [ PASSED ] 5 tests. 26/31 Test #26: PullTest ......................... Passed 0.29 sec test 27 Start 27: AwhTest 27: Test command: /<>/build/openmpi-dp/bin/awh-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/AwhTest.xml" 27: Test timeout computed to be: 30 27: [==========] Running 12 tests from 4 test cases. 27: [----------] Global test environment set-up. 27: [----------] 1 test from BiasTest 27: [ RUN ] BiasTest.DetectsCovering 27: [ OK ] BiasTest.DetectsCovering (0 ms) 27: [----------] 1 test from BiasTest (0 ms total) 27: 27: [----------] 1 test from gridTest 27: [ RUN ] gridTest.neighborhood 27: [ OK ] gridTest.neighborhood (1 ms) 27: [----------] 1 test from gridTest (1 ms total) 27: 27: [----------] 8 tests from WithParameters/BiasTest 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/0 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/0 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/1 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/1 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/2 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/2 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/3 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/3 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/4 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/4 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/5 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/5 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/6 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/6 (0 ms) 27: [ RUN ] WithParameters/BiasTest.ForcesBiasPmf/7 27: [ OK ] WithParameters/BiasTest.ForcesBiasPmf/7 (0 ms) 27: [----------] 8 tests from WithParameters/BiasTest (2 ms total) 27: 27: [----------] 2 tests from WithParameters/BiasStateTest 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (1 ms) 27: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 27: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) 27: [----------] 2 tests from WithParameters/BiasStateTest (1 ms total) 27: 27: [----------] Global test environment tear-down 27: [==========] 12 tests from 4 test cases ran. (4 ms total) 27: [ PASSED ] 12 tests. 27/31 Test #27: AwhTest .......................... Passed 0.29 sec test 28 Start 28: SimdUnitTests 28: Test command: /<>/build/openmpi-dp/bin/simd-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/SimdUnitTests.xml" 28: Test timeout computed to be: 30 28: [==========] Running 247 tests from 19 test cases. 28: [----------] Global test environment set-up. 28: [----------] 6 tests from SimdBootstrapTest 28: [ RUN ] SimdBootstrapTest.loadStore 28: [ OK ] SimdBootstrapTest.loadStore (0 ms) 28: [ RUN ] SimdBootstrapTest.loadU 28: [ OK ] SimdBootstrapTest.loadU (0 ms) 28: [ RUN ] SimdBootstrapTest.storeU 28: [ OK ] SimdBootstrapTest.storeU (0 ms) 28: [ RUN ] SimdBootstrapTest.loadStoreI 28: [ OK ] SimdBootstrapTest.loadStoreI (0 ms) 28: [ RUN ] SimdBootstrapTest.loadUI 28: [ OK ] SimdBootstrapTest.loadUI (0 ms) 28: [ RUN ] SimdBootstrapTest.storeUI 28: [ OK ] SimdBootstrapTest.storeUI (0 ms) 28: [----------] 6 tests from SimdBootstrapTest (0 ms total) 28: 28: [----------] 1 test from SimdTest 28: [ RUN ] SimdTest.GmxAligned 28: [ OK ] SimdTest.GmxAligned (0 ms) 28: [----------] 1 test from SimdTest (0 ms total) 28: 28: [----------] 42 tests from SimdFloatingpointTest 28: [ RUN ] SimdFloatingpointTest.setZero 28: [ OK ] SimdFloatingpointTest.setZero (0 ms) 28: [ RUN ] SimdFloatingpointTest.set 28: [ OK ] SimdFloatingpointTest.set (0 ms) 28: [ RUN ] SimdFloatingpointTest.add 28: [ OK ] SimdFloatingpointTest.add (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskAdd 28: [ OK ] SimdFloatingpointTest.maskAdd (0 ms) 28: [ RUN ] SimdFloatingpointTest.sub 28: [ OK ] SimdFloatingpointTest.sub (0 ms) 28: [ RUN ] SimdFloatingpointTest.mul 28: [ OK ] SimdFloatingpointTest.mul (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzMul 28: [ OK ] SimdFloatingpointTest.maskzMul (0 ms) 28: [ RUN ] SimdFloatingpointTest.fma 28: [ OK ] SimdFloatingpointTest.fma (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzFma 28: [ OK ] SimdFloatingpointTest.maskzFma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fms 28: [ OK ] SimdFloatingpointTest.fms (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnma 28: [ OK ] SimdFloatingpointTest.fnma (0 ms) 28: [ RUN ] SimdFloatingpointTest.fnms 28: [ OK ] SimdFloatingpointTest.fnms (0 ms) 28: [ RUN ] SimdFloatingpointTest.abs 28: [ OK ] SimdFloatingpointTest.abs (0 ms) 28: [ RUN ] SimdFloatingpointTest.neg 28: [ OK ] SimdFloatingpointTest.neg (0 ms) 28: [ RUN ] SimdFloatingpointTest.and 28: [ OK ] SimdFloatingpointTest.and (0 ms) 28: [ RUN ] SimdFloatingpointTest.or 28: [ OK ] SimdFloatingpointTest.or (0 ms) 28: [ RUN ] SimdFloatingpointTest.xor 28: [ OK ] SimdFloatingpointTest.xor (0 ms) 28: [ RUN ] SimdFloatingpointTest.andNot 28: [ OK ] SimdFloatingpointTest.andNot (0 ms) 28: [ RUN ] SimdFloatingpointTest.max 28: [ OK ] SimdFloatingpointTest.max (0 ms) 28: [ RUN ] SimdFloatingpointTest.min 28: [ OK ] SimdFloatingpointTest.min (0 ms) 28: [ RUN ] SimdFloatingpointTest.round 28: [ OK ] SimdFloatingpointTest.round (0 ms) 28: [ RUN ] SimdFloatingpointTest.roundMode 28: [ OK ] SimdFloatingpointTest.roundMode (0 ms) 28: [ RUN ] SimdFloatingpointTest.trunc 28: [ OK ] SimdFloatingpointTest.trunc (0 ms) 28: [ RUN ] SimdFloatingpointTest.frexp 28: [ OK ] SimdFloatingpointTest.frexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.ldexp 28: [ OK ] SimdFloatingpointTest.ldexp (0 ms) 28: [ RUN ] SimdFloatingpointTest.rsqrt 28: [ OK ] SimdFloatingpointTest.rsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRsqrt 28: [ OK ] SimdFloatingpointTest.maskzRsqrt (0 ms) 28: [ RUN ] SimdFloatingpointTest.rcp 28: [ OK ] SimdFloatingpointTest.rcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.maskzRcp 28: [ OK ] SimdFloatingpointTest.maskzRcp (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpEqAndSelectByMask 28: [ OK ] SimdFloatingpointTest.cmpEqAndSelectByMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.selectByNotMask 28: [ OK ] SimdFloatingpointTest.selectByNotMask (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpNe 28: [ OK ] SimdFloatingpointTest.cmpNe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLe 28: [ OK ] SimdFloatingpointTest.cmpLe (0 ms) 28: [ RUN ] SimdFloatingpointTest.cmpLt 28: [ OK ] SimdFloatingpointTest.cmpLt (0 ms) 28: [ RUN ] SimdFloatingpointTest.testBits 28: [ OK ] SimdFloatingpointTest.testBits (0 ms) 28: [ RUN ] SimdFloatingpointTest.andB 28: [ OK ] SimdFloatingpointTest.andB (0 ms) 28: [ RUN ] SimdFloatingpointTest.orB 28: [ OK ] SimdFloatingpointTest.orB (0 ms) 28: [ RUN ] SimdFloatingpointTest.anyTrueB 28: [ OK ] SimdFloatingpointTest.anyTrueB (0 ms) 28: [ RUN ] SimdFloatingpointTest.blend 28: [ OK ] SimdFloatingpointTest.blend (0 ms) 28: [ RUN ] SimdFloatingpointTest.reduce 28: [ OK ] SimdFloatingpointTest.reduce (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtFloat2Double 28: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 28: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 28: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) 28: [----------] 42 tests from SimdFloatingpointTest (0 ms total) 28: 28: [----------] 13 tests from SimdFloatingpointUtilTest 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUTranspose3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterStoreU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterStoreU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterIncrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping 28: [ OK ] SimdFloatingpointUtilTest.transposeScatterDecrU3Overlapping (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.expandScalarsToTriplets 28: [ OK ] SimdFloatingpointUtilTest.expandScalarsToTriplets (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose4 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 28: [ OK ] SimdFloatingpointUtilTest.gatherLoadUBySimdIntTranspose2 (0 ms) 28: [ RUN ] SimdFloatingpointUtilTest.reduceIncr4Sum 28: [ OK ] SimdFloatingpointUtilTest.reduceIncr4Sum (0 ms) 28: [----------] 13 tests from SimdFloatingpointUtilTest (0 ms total) 28: 28: [----------] 3 tests from SimdVectorOperationsTest 28: [ RUN ] SimdVectorOperationsTest.iprod 28: [ OK ] SimdVectorOperationsTest.iprod (0 ms) 28: [ RUN ] SimdVectorOperationsTest.norm2 28: [ OK ] SimdVectorOperationsTest.norm2 (0 ms) 28: [ RUN ] SimdVectorOperationsTest.cprod 28: [ OK ] SimdVectorOperationsTest.cprod (0 ms) 28: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 28: 28: [----------] 56 tests from SimdMathTest 28: [ RUN ] SimdMathTest.generateTestPointsDouble 28: [ OK ] SimdMathTest.generateTestPointsDouble (1 ms) 28: [ RUN ] SimdMathTest.copysign 28: [ OK ] SimdMathTest.copysign (0 ms) 28: [ RUN ] SimdMathTest.invsqrt 28: [ OK ] SimdMathTest.invsqrt (0 ms) 28: [ RUN ] SimdMathTest.maskzInvsqrt 28: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPair 28: [ OK ] SimdMathTest.invsqrtPair (1 ms) 28: [ RUN ] SimdMathTest.sqrt 28: [ OK ] SimdMathTest.sqrt (1 ms) 28: [ RUN ] SimdMathTest.sqrtUnsafe 28: [ OK ] SimdMathTest.sqrtUnsafe (1 ms) 28: [ RUN ] SimdMathTest.inv 28: [ OK ] SimdMathTest.inv (1 ms) 28: [ RUN ] SimdMathTest.maskzInv 28: [ OK ] SimdMathTest.maskzInv (0 ms) 28: [ RUN ] SimdMathTest.cbrt 28: [ OK ] SimdMathTest.cbrt (1 ms) 28: [ RUN ] SimdMathTest.invcbrt 28: [ OK ] SimdMathTest.invcbrt (1 ms) 28: [ RUN ] SimdMathTest.log2 28: [ OK ] SimdMathTest.log2 (1 ms) 28: [ RUN ] SimdMathTest.log 28: [ OK ] SimdMathTest.log (0 ms) 28: [ RUN ] SimdMathTest.exp2 28: [ OK ] SimdMathTest.exp2 (2 ms) 28: [ RUN ] SimdMathTest.exp2Unsafe 28: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 28: [ RUN ] SimdMathTest.exp 28: [ OK ] SimdMathTest.exp (2 ms) 28: [ RUN ] SimdMathTest.expUnsafe 28: [ OK ] SimdMathTest.expUnsafe (1 ms) 28: [ RUN ] SimdMathTest.pow 28: [ OK ] SimdMathTest.pow (0 ms) 28: [ RUN ] SimdMathTest.powUnsafe 28: [ OK ] SimdMathTest.powUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erf 28: [ OK ] SimdMathTest.erf (0 ms) 28: [ RUN ] SimdMathTest.erfc 28: [ OK ] SimdMathTest.erfc (0 ms) 28: [ RUN ] SimdMathTest.sin 28: [ OK ] SimdMathTest.sin (1 ms) 28: [ RUN ] SimdMathTest.cos 28: [ OK ] SimdMathTest.cos (1 ms) 28: [ RUN ] SimdMathTest.tan 28: [ OK ] SimdMathTest.tan (2 ms) 28: [ RUN ] SimdMathTest.asin 28: [ OK ] SimdMathTest.asin (0 ms) 28: [ RUN ] SimdMathTest.acos 28: [ OK ] SimdMathTest.acos (1 ms) 28: [ RUN ] SimdMathTest.atan 28: [ OK ] SimdMathTest.atan (1 ms) 28: [ RUN ] SimdMathTest.atan2 28: [ OK ] SimdMathTest.atan2 (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrection 28: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrection 28: [ OK ] SimdMathTest.pmePotentialCorrection (1 ms) 28: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdMathTest.invsqrtPairSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracy 28: [ OK ] SimdMathTest.sqrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.invSingleAccuracy 28: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cbrtSingleAccuracy 28: [ OK ] SimdMathTest.cbrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.invcbrtSingleAccuracy 28: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.log2SingleAccuracy 28: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.logSingleAccuracy 28: [ OK ] SimdMathTest.logSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracy 28: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 28: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracy 28: [ OK ] SimdMathTest.expSingleAccuracy (2 ms) 28: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (1 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracy 28: [ OK ] SimdMathTest.powSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 28: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 28: [ RUN ] SimdMathTest.erfSingleAccuracy 28: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.erfcSingleAccuracy 28: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.sinSingleAccuracy 28: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.cosSingleAccuracy 28: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.tanSingleAccuracy 28: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.asinSingleAccuracy 28: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.acosSingleAccuracy 28: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.atanSingleAccuracy 28: [ OK ] SimdMathTest.atanSingleAccuracy (1 ms) 28: [ RUN ] SimdMathTest.atan2SingleAccuracy 28: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 28: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (1 ms) 28: [----------] 56 tests from SimdMathTest (38 ms total) 28: 28: [----------] 1 test from EmptyArrayRefTest 28: [ RUN ] EmptyArrayRefTest.IsEmpty 28: [ OK ] EmptyArrayRefTest.IsEmpty (0 ms) 28: [----------] 1 test from EmptyArrayRefTest (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/0.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/0.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/0.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/0.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/0 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/1.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/1.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/1.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/1.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/1 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/2, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/2.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/2.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/2.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/2.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/2 (0 ms total) 28: 28: [----------] 3 tests from ArrayRefTest/3, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefTest/3.ConstructFromPointersWorks 28: [ OK ] ArrayRefTest/3.ConstructFromPointersWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayRefWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayRefWorks (0 ms) 28: [ RUN ] ArrayRefTest/3.ConstructFromArrayWorks 28: [ OK ] ArrayRefTest/3.ConstructFromArrayWorks (0 ms) 28: [----------] 3 tests from ArrayRefTest/3 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/0.Assignment 28: [ OK ] ArrayRefReadWriteTest/0.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefReadWriteTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefReadWriteTest/1.Assignment 28: [ OK ] ArrayRefReadWriteTest/1.Assignment (0 ms) 28: [----------] 1 test from ArrayRefReadWriteTest/1 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/0, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/0.Basic 28: [ OK ] ArrayRefArithmeticTest/0.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/0 (0 ms total) 28: 28: [----------] 1 test from ArrayRefArithmeticTest/1, where TypeParam = gmx::ArrayRef 28: [ RUN ] ArrayRefArithmeticTest/1.Basic 28: [ OK ] ArrayRefArithmeticTest/1.Basic (0 ms) 28: [----------] 1 test from ArrayRefArithmeticTest/1 (0 ms total) 28: 28: [----------] 23 tests from SimdIntegerTest 28: [ RUN ] SimdIntegerTest.setZero 28: [ OK ] SimdIntegerTest.setZero (0 ms) 28: [ RUN ] SimdIntegerTest.set 28: [ OK ] SimdIntegerTest.set (0 ms) 28: [ RUN ] SimdIntegerTest.add 28: [ OK ] SimdIntegerTest.add (0 ms) 28: [ RUN ] SimdIntegerTest.sub 28: [ OK ] SimdIntegerTest.sub (0 ms) 28: [ RUN ] SimdIntegerTest.mul 28: [ OK ] SimdIntegerTest.mul (0 ms) 28: [ RUN ] SimdIntegerTest.and 28: [ OK ] SimdIntegerTest.and (0 ms) 28: [ RUN ] SimdIntegerTest.andNot 28: [ OK ] SimdIntegerTest.andNot (0 ms) 28: [ RUN ] SimdIntegerTest.or 28: [ OK ] SimdIntegerTest.or (0 ms) 28: [ RUN ] SimdIntegerTest.xor 28: [ OK ] SimdIntegerTest.xor (0 ms) 28: [ RUN ] SimdIntegerTest.extract 28: [ OK ] SimdIntegerTest.extract (0 ms) 28: [ RUN ] SimdIntegerTest.cvtR2I 28: [ OK ] SimdIntegerTest.cvtR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvttR2I 28: [ OK ] SimdIntegerTest.cvttR2I (0 ms) 28: [ RUN ] SimdIntegerTest.cvtI2R 28: [ OK ] SimdIntegerTest.cvtI2R (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpEqAndSelectNotMask 28: [ OK ] SimdIntegerTest.cmpEqAndSelectNotMask (0 ms) 28: [ RUN ] SimdIntegerTest.cmpLt 28: [ OK ] SimdIntegerTest.cmpLt (0 ms) 28: [ RUN ] SimdIntegerTest.testBits 28: [ OK ] SimdIntegerTest.testBits (0 ms) 28: [ RUN ] SimdIntegerTest.andB 28: [ OK ] SimdIntegerTest.andB (0 ms) 28: [ RUN ] SimdIntegerTest.orB 28: [ OK ] SimdIntegerTest.orB (0 ms) 28: [ RUN ] SimdIntegerTest.anyTrue 28: [ OK ] SimdIntegerTest.anyTrue (0 ms) 28: [ RUN ] SimdIntegerTest.blend 28: [ OK ] SimdIntegerTest.blend (0 ms) 28: [ RUN ] SimdIntegerTest.cvtB2IB 28: [ OK ] SimdIntegerTest.cvtB2IB (0 ms) 28: [ RUN ] SimdIntegerTest.cvtIB2B 28: [ OK ] SimdIntegerTest.cvtIB2B (0 ms) 28: [----------] 23 tests from SimdIntegerTest (0 ms total) 28: 28: [----------] 41 tests from SimdScalarTest 28: [ RUN ] SimdScalarTest.load 28: [ OK ] SimdScalarTest.load (0 ms) 28: [ RUN ] SimdScalarTest.loadU 28: [ OK ] SimdScalarTest.loadU (0 ms) 28: [ RUN ] SimdScalarTest.store 28: [ OK ] SimdScalarTest.store (0 ms) 28: [ RUN ] SimdScalarTest.storeU 28: [ OK ] SimdScalarTest.storeU (0 ms) 28: [ RUN ] SimdScalarTest.setZero 28: [ OK ] SimdScalarTest.setZero (0 ms) 28: [ RUN ] SimdScalarTest.andNot 28: [ OK ] SimdScalarTest.andNot (0 ms) 28: [ RUN ] SimdScalarTest.fma 28: [ OK ] SimdScalarTest.fma (0 ms) 28: [ RUN ] SimdScalarTest.fms 28: [ OK ] SimdScalarTest.fms (0 ms) 28: [ RUN ] SimdScalarTest.fnma 28: [ OK ] SimdScalarTest.fnma (0 ms) 28: [ RUN ] SimdScalarTest.fnms 28: [ OK ] SimdScalarTest.fnms (0 ms) 28: [ RUN ] SimdScalarTest.maskAdd 28: [ OK ] SimdScalarTest.maskAdd (0 ms) 28: [ RUN ] SimdScalarTest.maskzMul 28: [ OK ] SimdScalarTest.maskzMul (0 ms) 28: [ RUN ] SimdScalarTest.maskzFma 28: [ OK ] SimdScalarTest.maskzFma (0 ms) 28: [ RUN ] SimdScalarTest.abs 28: [ OK ] SimdScalarTest.abs (0 ms) 28: [ RUN ] SimdScalarTest.max 28: [ OK ] SimdScalarTest.max (0 ms) 28: [ RUN ] SimdScalarTest.min 28: [ OK ] SimdScalarTest.min (0 ms) 28: [ RUN ] SimdScalarTest.round 28: [ OK ] SimdScalarTest.round (0 ms) 28: [ RUN ] SimdScalarTest.trunc 28: [ OK ] SimdScalarTest.trunc (0 ms) 28: [ RUN ] SimdScalarTest.reduce 28: [ OK ] SimdScalarTest.reduce (0 ms) 28: [ RUN ] SimdScalarTest.testBits 28: [ OK ] SimdScalarTest.testBits (0 ms) 28: [ RUN ] SimdScalarTest.anyTrue 28: [ OK ] SimdScalarTest.anyTrue (0 ms) 28: [ RUN ] SimdScalarTest.selectByMask 28: [ OK ] SimdScalarTest.selectByMask (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMask 28: [ OK ] SimdScalarTest.selectByNotMask (0 ms) 28: [ RUN ] SimdScalarTest.blend 28: [ OK ] SimdScalarTest.blend (0 ms) 28: [ RUN ] SimdScalarTest.cvtR2I 28: [ OK ] SimdScalarTest.cvtR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvttR2I 28: [ OK ] SimdScalarTest.cvttR2I (0 ms) 28: [ RUN ] SimdScalarTest.cvtI2R 28: [ OK ] SimdScalarTest.cvtI2R (0 ms) 28: [ RUN ] SimdScalarTest.cvtF2D 28: [ OK ] SimdScalarTest.cvtF2D (0 ms) 28: [ RUN ] SimdScalarTest.cvtD2D 28: [ OK ] SimdScalarTest.cvtD2D (0 ms) 28: [ RUN ] SimdScalarTest.loadI 28: [ OK ] SimdScalarTest.loadI (0 ms) 28: [ RUN ] SimdScalarTest.loadUI 28: [ OK ] SimdScalarTest.loadUI (0 ms) 28: [ RUN ] SimdScalarTest.storeI 28: [ OK ] SimdScalarTest.storeI (0 ms) 28: [ RUN ] SimdScalarTest.storeUI 28: [ OK ] SimdScalarTest.storeUI (0 ms) 28: [ RUN ] SimdScalarTest.andNotI 28: [ OK ] SimdScalarTest.andNotI (0 ms) 28: [ RUN ] SimdScalarTest.testBitsI 28: [ OK ] SimdScalarTest.testBitsI (0 ms) 28: [ RUN ] SimdScalarTest.selectByMaskI 28: [ OK ] SimdScalarTest.selectByMaskI (0 ms) 28: [ RUN ] SimdScalarTest.selectByNotMaskI 28: [ OK ] SimdScalarTest.selectByNotMaskI (0 ms) 28: [ RUN ] SimdScalarTest.blendI 28: [ OK ] SimdScalarTest.blendI (0 ms) 28: [ RUN ] SimdScalarTest.cvtB2IB 28: [ OK ] SimdScalarTest.cvtB2IB (0 ms) 28: [ RUN ] SimdScalarTest.cvtIB2B 28: [ OK ] SimdScalarTest.cvtIB2B (0 ms) 28: [ RUN ] SimdScalarTest.expandScalarsToTriplets 28: [ OK ] SimdScalarTest.expandScalarsToTriplets (0 ms) 28: [----------] 41 tests from SimdScalarTest (0 ms total) 28: 28: [----------] 8 tests from SimdScalarUtilTest 28: [ RUN ] SimdScalarUtilTest.gatherLoadTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterStoreU 28: [ OK ] SimdScalarUtilTest.transposeScatterStoreU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterIncrU 28: [ OK ] SimdScalarUtilTest.transposeScatterIncrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.transposeScatterDecrU 28: [ OK ] SimdScalarUtilTest.transposeScatterDecrU (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose 28: [ OK ] SimdScalarUtilTest.gatherLoadUBySimdIntTranspose (0 ms) 28: [ RUN ] SimdScalarUtilTest.reduceIncr4ReturnSum 28: [ OK ] SimdScalarUtilTest.reduceIncr4ReturnSum (0 ms) 28: [----------] 8 tests from SimdScalarUtilTest (0 ms total) 28: 28: [----------] 37 tests from SimdScalarMathTest 28: [ RUN ] SimdScalarMathTest.copysign 28: [ OK ] SimdScalarMathTest.copysign (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPair 28: [ OK ] SimdScalarMathTest.invsqrtPair (0 ms) 28: [ RUN ] SimdScalarMathTest.inv 28: [ OK ] SimdScalarMathTest.inv (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrt 28: [ OK ] SimdScalarMathTest.maskzInvsqrt (0 ms) 28: [ RUN ] SimdScalarMathTest.log 28: [ OK ] SimdScalarMathTest.log (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2 28: [ OK ] SimdScalarMathTest.exp2 (0 ms) 28: [ RUN ] SimdScalarMathTest.exp 28: [ OK ] SimdScalarMathTest.exp (0 ms) 28: [ RUN ] SimdScalarMathTest.erf 28: [ OK ] SimdScalarMathTest.erf (0 ms) 28: [ RUN ] SimdScalarMathTest.erfc 28: [ OK ] SimdScalarMathTest.erfc (0 ms) 28: [ RUN ] SimdScalarMathTest.sincos 28: [ OK ] SimdScalarMathTest.sincos (0 ms) 28: [ RUN ] SimdScalarMathTest.sin 28: [ OK ] SimdScalarMathTest.sin (0 ms) 28: [ RUN ] SimdScalarMathTest.cos 28: [ OK ] SimdScalarMathTest.cos (0 ms) 28: [ RUN ] SimdScalarMathTest.tan 28: [ OK ] SimdScalarMathTest.tan (0 ms) 28: [ RUN ] SimdScalarMathTest.asin 28: [ OK ] SimdScalarMathTest.asin (0 ms) 28: [ RUN ] SimdScalarMathTest.acos 28: [ OK ] SimdScalarMathTest.acos (0 ms) 28: [ RUN ] SimdScalarMathTest.atan 28: [ OK ] SimdScalarMathTest.atan (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2 28: [ OK ] SimdScalarMathTest.atan2 (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrection 28: [ OK ] SimdScalarMathTest.pmeForceCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrection 28: [ OK ] SimdScalarMathTest.pmePotentialCorrection (0 ms) 28: [ RUN ] SimdScalarMathTest.invsqrtPairSingleAccuracy 28: [ OK ] SimdScalarMathTest.invsqrtPairSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.invSingleAccuracy 28: [ OK ] SimdScalarMathTest.invSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy 28: [ OK ] SimdScalarMathTest.maskzInvsqrtSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.logSingleAccuracy 28: [ OK ] SimdScalarMathTest.logSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.exp2SingleAccuracy 28: [ OK ] SimdScalarMathTest.exp2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.expSingleAccuracy 28: [ OK ] SimdScalarMathTest.expSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.erfcSingleAccuracy 28: [ OK ] SimdScalarMathTest.erfcSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sincosSingleAccuracy 28: [ OK ] SimdScalarMathTest.sincosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.sinSingleAccuracy 28: [ OK ] SimdScalarMathTest.sinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.cosSingleAccuracy 28: [ OK ] SimdScalarMathTest.cosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.tanSingleAccuracy 28: [ OK ] SimdScalarMathTest.tanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.asinSingleAccuracy 28: [ OK ] SimdScalarMathTest.asinSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.acosSingleAccuracy 28: [ OK ] SimdScalarMathTest.acosSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atanSingleAccuracy 28: [ OK ] SimdScalarMathTest.atanSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.atan2SingleAccuracy 28: [ OK ] SimdScalarMathTest.atan2SingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 28: [ RUN ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy 28: [ OK ] SimdScalarMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) 28: [----------] 37 tests from SimdScalarMathTest (0 ms total) 28: 28: [----------] Global test environment tear-down 28: [==========] 247 tests from 19 test cases ran. (38 ms total) 28: [ PASSED ] 247 tests. 28/31 Test #28: SimdUnitTests .................... Passed 0.34 sec test 29 Start 29: CompatibilityHelpersTests 29: Test command: /<>/build/openmpi-dp/bin/compat-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/CompatibilityHelpersTests.xml" 29: Test timeout computed to be: 30 29: [==========] Running 170 tests from 12 test cases. 29: [----------] Global test environment set-up. 29: [----------] 45 tests from OptionalTest 29: [ RUN ] OptionalTest.UnionCanContainNonPodTypes 29: [ OK ] OptionalTest.UnionCanContainNonPodTypes (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructEmpty 29: [ OK ] OptionalTest.CanDefaultConstructEmpty (0 ms) 29: [ RUN ] OptionalTest.CanConstructFromNullopt 29: [ OK ] OptionalTest.CanConstructFromNullopt (0 ms) 29: [ RUN ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType 29: [ OK ] OptionalTest.CanDefaultConstructUsingNonDefaultConstructibleType (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalWithExplicitConversion (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanCopyConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptional 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptional (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromNonEmptyOptionalNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteral 29: [ OK ] OptionalTest.CanCopyConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromLiteralConverting 29: [ OK ] OptionalTest.CanCopyConstructFromLiteralConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValue 29: [ OK ] OptionalTest.CanCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyConstructFromValueConverting 29: [ OK ] OptionalTest.CanCopyConstructFromValueConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValue 29: [ OK ] OptionalTest.CanMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting 29: [ OK ] OptionalTest.CanMoveConstructFromValueNonExplicitConverting (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceConstructFromLiteral 29: [ OK ] OptionalTest.CanInPlaceConstructFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromValue 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromValue (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceCopyConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceCopyConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanInPlaceMoveConstructFromInitializerList 29: [ OK ] OptionalTest.CanInPlaceMoveConstructFromInitializerList (0 ms) 29: [ RUN ] OptionalTest.CanAssignNulloptToDisengage 29: [ OK ] OptionalTest.CanAssignNulloptToDisengage (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanCopyAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting 29: [ OK ] OptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionalsConverting (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromLiteral 29: [ OK ] OptionalTest.CanCopyAssignFromLiteral (0 ms) 29: [ RUN ] OptionalTest.CanCopyAssignFromValue 29: [ OK ] OptionalTest.CanCopyAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanMoveAssignFromValue 29: [ OK ] OptionalTest.CanMoveAssignFromValue (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromArguments (0 ms) 29: [ RUN ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanCopyEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments 29: [ OK ] OptionalTest.CanMoveEmplaceFromInitializerListAndArguments (0 ms) 29: [ RUN ] OptionalTest.CanResetContent 29: [ OK ] OptionalTest.CanResetContent (0 ms) 29: [ RUN ] OptionalTest.ProvidesRelationalOperators 29: [ OK ] OptionalTest.ProvidesRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.ProvidesMixedTypeRelationalOperators 29: [ OK ] OptionalTest.ProvidesMixedTypeRelationalOperators (0 ms) 29: [ RUN ] OptionalTest.CanProduceHash 29: [ OK ] OptionalTest.CanProduceHash (0 ms) 29: [ RUN ] OptionalTest.ShowAlignmentDependingOnBaseType 29: alignment_of: 1 29: alignment_of: 2 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 4 29: alignment_of: 8 29: alignment_of: 16 29: alignment_of: 1 29: [ OK ] OptionalTest.ShowAlignmentDependingOnBaseType (0 ms) 29: [ RUN ] OptionalTest.ShowSizeDependingOnBaseType 29: sizeof( nonstd::optional_lite::detail::storage_t ): 1 29: sizeof( optional ): 2 (1) 29: sizeof( optional ): 4 (2) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 8 (4) 29: sizeof( optional ): 16 (8) 29: sizeof( optional ): 32 (16) 29: sizeof( optional ): 2 (1) 29: [ OK ] OptionalTest.ShowSizeDependingOnBaseType (0 ms) 29: [----------] 45 tests from OptionalTest (0 ms total) 29: 29: [----------] 7 tests from MakeOptionalTest 29: [ RUN ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals 29: [ OK ] MakeOptionalTest.CanMoveAssignBetweenEngagedAndDisengagedOptionals (0 ms) 29: [ RUN ] MakeOptionalTest.CanCopyConstruct 29: [ OK ] MakeOptionalTest.CanCopyConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanMoveConstruct 29: [ OK ] MakeOptionalTest.CanMoveConstruct (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceCopyConstructFromInitializerListAndArguments (0 ms) 29: [ RUN ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments 29: [ OK ] MakeOptionalTest.CanInPlaceMoveConstructFromInitializerListAndArguments (0 ms) 29: [----------] 7 tests from MakeOptionalTest (0 ms total) 29: 29: [----------] 4 tests from OptionalMemberSwapTest 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithDisengaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapDisengagedWithEngaged (0 ms) 29: [ RUN ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged 29: [ OK ] OptionalMemberSwapTest.CanSwapEngagedWithEngaged (0 ms) 29: [----------] 4 tests from OptionalMemberSwapTest (0 ms total) 29: 29: [----------] 4 tests from OptionalImplicitValueTest 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainValueNonConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueConst (0 ms) 29: [ RUN ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst 29: [ OK ] OptionalImplicitValueTest.CanObtainMovedFromValueNonConst (0 ms) 29: [----------] 4 tests from OptionalImplicitValueTest (0 ms total) 29: 29: [----------] 20 tests from OptionalIntValueTest 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueFromDereferenceOperatorNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool 29: [ OK ] OptionalIntValueTest.CanObtainHasValueViaOperatorBool (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst 29: [ OK ] OptionalIntValueTest.CanObtainMovedValueViaValueMethodNonConst (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainValueFromNonEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainDefaultFromEmptyOptionalViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForLValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod 29: [ OK ] OptionalIntValueTest.CanObtainMovedFromValueForRValuesViaValueOrMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForLValues (1 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessAtDisengagedAccessForRValues (0 ms) 29: [ RUN ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod 29: [ OK ] OptionalIntValueTest.ThrowsBadOptionalAccessWithNonEmptyWhatMethod (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithDisengaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapDisengagnedWithEngaged (0 ms) 29: [ RUN ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged 29: [ OK ] OptionalIntValueTest.CanNonMemberSwapEngagnedWithDisengaged (0 ms) 29: [----------] 20 tests from OptionalIntValueTest (1 ms total) 29: 29: [----------] 1 test from NotNullConstruction 29: [ RUN ] NotNullConstruction.Works 29: [ OK ] NotNullConstruction.Works (0 ms) 29: [----------] 1 test from NotNullConstruction (0 ms total) 29: 29: [----------] 1 test from NotNullCasting 29: [ RUN ] NotNullCasting.Works 29: [ OK ] NotNullCasting.Works (0 ms) 29: [----------] 1 test from NotNullCasting (0 ms total) 29: 29: [----------] 1 test from NotNullAssignment 29: [ RUN ] NotNullAssignment.Works 29: [ OK ] NotNullAssignment.Works (0 ms) 29: [----------] 1 test from NotNullAssignment (0 ms total) 29: 29: [----------] 1 test from MakeNotNull 29: [ RUN ] MakeNotNull.Works 29: [ OK ] MakeNotNull.Works (0 ms) 29: [----------] 1 test from MakeNotNull (0 ms total) 29: 29: [----------] 1 test from NotNull 29: [ RUN ] NotNull.WorksInContainers 29: [ OK ] NotNull.WorksInContainers (0 ms) 29: [----------] 1 test from NotNull (0 ms total) 29: 29: [----------] 80 tests from StringViewTest 29: [ RUN ] StringViewTest.CanDefaultConstructEmptyView 29: [ OK ] StringViewTest.CanDefaultConstructEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromPointerAndSize 29: [ OK ] StringViewTest.CanConstructFromPointerAndSize (0 ms) 29: [ RUN ] StringViewTest.CanConstructFromCString 29: [ OK ] StringViewTest.CanConstructFromCString (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyConstructFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyConstructFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromEmptyView (0 ms) 29: [ RUN ] StringViewTest.CanCopyAssingFromNonEmptyView 29: [ OK ] StringViewTest.CanCopyAssingFromNonEmptyView (0 ms) 29: [ RUN ] StringViewTest.AllowForwardIteration 29: [ OK ] StringViewTest.AllowForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstForwardIteration 29: [ OK ] StringViewTest.AllowConstForwardIteration (0 ms) 29: [ RUN ] StringViewTest.AllowReverseIteration 29: [ OK ] StringViewTest.AllowReverseIteration (0 ms) 29: [ RUN ] StringViewTest.AllowConstReverseIteration 29: [ OK ] StringViewTest.AllowConstReverseIteration (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaSize 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaSize (0 ms) 29: [ RUN ] StringViewTest.CanObtainSizeFromViewViaLength 29: [ OK ] StringViewTest.CanObtainSizeFromViewViaLength (0 ms) 29: [ RUN ] StringViewTest.CanObtainMaxSizeViaMaxSize 29: [ OK ] StringViewTest.CanObtainMaxSizeViaMaxSize (0 ms) 29: [ RUN ] StringViewTest.CanCheckForEmptyStringWithEmpty 29: [ OK ] StringViewTest.CanCheckForEmptyStringWithEmpty (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaArrayIndex 29: [ OK ] StringViewTest.CanAccessElementViaArrayIndex (0 ms) 29: [ RUN ] StringViewTest.CanAccessElementViaAt 29: [ OK ] StringViewTest.CanAccessElementViaAt (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsAccess 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsAccess (0 ms) 29: [ RUN ] StringViewTest.CanAccessAllElementsViaData 29: [ OK ] StringViewTest.CanAccessAllElementsViaData (0 ms) 29: [ RUN ] StringViewTest.DataFromEmptyStringIsNullptr 29: [ OK ] StringViewTest.DataFromEmptyStringIsNullptr (0 ms) 29: [ RUN ] StringViewTest.CanRemovePrefix 29: [ OK ] StringViewTest.CanRemovePrefix (0 ms) 29: [ RUN ] StringViewTest.CanRemoveSuffix 29: [ OK ] StringViewTest.CanRemoveSuffix (0 ms) 29: [ RUN ] StringViewTest.CanSwapWithOtherView 29: [ OK ] StringViewTest.CanSwapWithOtherView (0 ms) 29: [ RUN ] StringViewTest.CanCopySubstringWithCopy 29: [ OK ] StringViewTest.CanCopySubstringWithCopy (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsCopy 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsCopy (0 ms) 29: [ RUN ] StringViewTest.CanObtainSubstringWithSubstr 29: [ OK ] StringViewTest.CanObtainSubstringWithSubstr (0 ms) 29: [ RUN ] StringViewTest.ThrowsOnOutOfBoundsSubstr 29: [ OK ] StringViewTest.ThrowsOnOutOfBoundsSubstr (0 ms) 29: [ RUN ] StringViewTest.CanLexicallyCompareViewWithCompare 29: [ OK ] StringViewTest.CanLexicallyCompareViewWithCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareEmptyViewsWIthCompare 29: [ OK ] StringViewTest.CanCompareEmptyViewsWIthCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringWithSubStringViewViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare 29: [ OK ] StringViewTest.CanCompareSubStringToCStringPrefixViaCompare (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixViewViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixViewViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCharacterViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForPrefixCStringViaStartsWith 29: [ OK ] StringViewTest.CanCheckForPrefixCStringViaStartsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixViewViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixViewViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCharacterViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanCheckForSuffixCStringViaEndsWith 29: [ OK ] StringViewTest.CanCheckForSuffixCStringViaEndsWith (0 ms) 29: [ RUN ] StringViewTest.CanSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForViewSubstrViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCharacterViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCharacterViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFind (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos 29: [ OK ] StringViewTest.CanBackwardsSearchForCStringSubstringViaFindWithDefaultPos (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharacter 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanSearchForFirstOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfAnyCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCStringInLenght (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForLastOccurenceOfCharactersInCString (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNotFoundCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNotFoundCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView 29: [ OK ] StringViewTest.CanBackwardsSearchForForstNonFoundCharacterInView (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonMatchingCharacter (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCStringInLength (0 ms) 29: [ RUN ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString 29: [ OK ] StringViewTest.CanBackwardsSearchForFirstNonEqualToAnyCharacterInCString (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSV 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteralSVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SV 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SV (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInStringViewLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace 29: [ OK ] StringViewTest.CanCreateViewWithLiteral_SVInLiteralsNamespace (0 ms) 29: [ RUN ] StringViewTest.CanCompareToViews 29: [ OK ] StringViewTest.CanCompareToViews (0 ms) 29: [ RUN ] StringViewTest.CanCompareViewToImplicitlyConvertedView 29: [ OK ] StringViewTest.CanCompareViewToImplicitlyConvertedView (0 ms) 29: [ RUN ] StringViewTest.EmptyViewsCompareAsEqual 29: [ OK ] StringViewTest.EmptyViewsCompareAsEqual (0 ms) 29: [ RUN ] StringViewTest.CanPrintViewToPutputStream 29: [ OK ] StringViewTest.CanPrintViewToPutputStream (0 ms) 29: [ RUN ] StringViewTest.HashOfViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfWStringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfWStringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU16StringViewIsEqualToHashOfString (0 ms) 29: [ RUN ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString 29: [ OK ] StringViewTest.HashOfU32StringViewIsEqualToHashOfString (0 ms) 29: [----------] 80 tests from StringViewTest (0 ms total) 29: 29: [----------] 5 tests from StringViewExtensionTest 29: [ RUN ] StringViewExtensionTest.CanConstructViewFromString 29: [ OK ] StringViewExtensionTest.CanConstructViewFromString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaExplicitOperator (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToString 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToString (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViaToStringFreeFunction (0 ms) 29: [ RUN ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView 29: [ OK ] StringViewExtensionTest.CanConvertViewToStringViewViaToStringView (0 ms) 29: [----------] 5 tests from StringViewExtensionTest (0 ms total) 29: 29: [----------] Global test environment tear-down 29: [==========] 170 tests from 12 test cases ran. (1 ms total) 29: [ PASSED ] 170 tests. 29/31 Test #29: CompatibilityHelpersTests ........ Passed 0.29 sec test 30 Start 30: FileIOTests 30: Test command: /<>/build/openmpi-dp/bin/fileio-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/FileIOTests.xml" 30: Test timeout computed to be: 30 30: [==========] Running 33 tests from 8 test cases. 30: [----------] Global test environment set-up. 30: [----------] 2 tests from FileMD5Test 30: [ RUN ] FileMD5Test.CanComputeMD5 30: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) 30: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 30: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (1 ms) 30: [----------] 2 tests from FileMD5Test (1 ms total) 30: 30: [----------] 3 tests from MrcSerializer 30: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet 30: [ OK ] MrcSerializer.DefaultHeaderValuesAreSet (0 ms) 30: [ RUN ] MrcSerializer.DefaultHeaderHasRightSerialSize 30: [ OK ] MrcSerializer.DefaultHeaderHasRightSerialSize (0 ms) 30: [ RUN ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip 30: [ OK ] MrcSerializer.DefaultHeaderIdenticalAfterRoundTrip (0 ms) 30: [----------] 3 tests from MrcSerializer (0 ms total) 30: 30: [----------] 4 tests from MrcDensityMap 30: [ RUN ] MrcDensityMap.RoundTripIsIdempotent 30: [ OK ] MrcDensityMap.RoundTripIsIdempotent (1 ms) 30: [ RUN ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent 30: [ OK ] MrcDensityMap.ThrowsFileIOErrorWhenFileNotPresent (0 ms) 30: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 30: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 30: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 30: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) 30: [----------] 4 tests from MrcDensityMap (1 ms total) 30: 30: [----------] 8 tests from MrcDensityMapHeaderTest 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader 30: [ OK ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsCorrect 30: [ OK ] MrcDensityMapHeaderTest.DataSizeIsCorrect (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid 30: [ OK ] MrcDensityMapHeaderTest.DataSizeThrowsWhenInvalid (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformNoOriginGiven (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithOriginDefined (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectCoordinateTransformWithStartValues (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.GetsCorrectExtents 30: [ OK ] MrcDensityMapHeaderTest.GetsCorrectExtents (0 ms) 30: [ RUN ] MrcDensityMapHeaderTest.IsSane 30: [ OK ] MrcDensityMapHeaderTest.IsSane (0 ms) 30: [----------] 8 tests from MrcDensityMapHeaderTest (0 ms total) 30: 30: [----------] 9 tests from ReadTest 30: [ RUN ] ReadTest.get_eint_ReadsInteger 30: [ OK ] ReadTest.get_eint_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_eint_WarnsAboutFloat 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side '0.8' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint_WarnsAboutFloat (0 ms) 30: [ RUN ] ReadTest.get_eint_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint_WarnsAboutString (0 ms) 30: [ RUN ] ReadTest.get_eint64_ReadsInteger 30: [ OK ] ReadTest.get_eint64_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_eint64_WarnsAboutFloat 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side '0.8' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint64_WarnsAboutFloat (0 ms) 30: [ RUN ] ReadTest.get_eint64_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not an 30: integer value 30: 30: 30: [ OK ] ReadTest.get_eint64_WarnsAboutString (0 ms) 30: [ RUN ] ReadTest.get_ereal_ReadsInteger 30: [ OK ] ReadTest.get_ereal_ReadsInteger (0 ms) 30: [ RUN ] ReadTest.get_ereal_ReadsFloat 30: [ OK ] ReadTest.get_ereal_ReadsFloat (0 ms) 30: [ RUN ] ReadTest.get_ereal_WarnsAboutString 30: 30: ERROR 1 [file unknown, line 0]: 30: Right hand side 'hello' for parameter 'test' in parameter file is not a 30: real value 30: 30: 30: [ OK ] ReadTest.get_ereal_WarnsAboutString (0 ms) 30: [----------] 9 tests from ReadTest (1 ms total) 30: 30: [----------] 1 test from FileIOXdrSerializerTest 30: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect 30: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) 30: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) 30: 30: [----------] 2 tests from TngTest 30: [ RUN ] TngTest.CanOpenTngFile 30: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 30: TNG library: Cannot open file spc2-traj.tng. /<>/src/external/tng_io/src/lib/tng_io.c: 890 30: [ OK ] TngTest.CanOpenTngFile (0 ms) 30: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal 30: [ OK ] TngTest.CloseBeforeOpenIsNotFatal (0 ms) 30: [----------] 2 tests from TngTest (0 ms total) 30: 30: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (1 ms) 30: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 30: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) 30: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 30: 30: [----------] Global test environment tear-down 30: [==========] 33 tests from 8 test cases ran. (4 ms total) 30: [ PASSED ] 33 tests. 30/31 Test #30: FileIOTests ...................... Passed 0.29 sec test 31 Start 31: SelectionUnitTests 31: Test command: /<>/build/openmpi-dp/bin/selection-test "--gtest_output=xml:/<>/build/openmpi-dp/Testing/Temporary/SelectionUnitTests.xml" 31: Test timeout computed to be: 30 31: [==========] Running 192 tests from 11 test cases. 31: [----------] Global test environment set-up. 31: [----------] 1 test from IndexGroupTest 31: [ RUN ] IndexGroupTest.RemovesDuplicates 31: [ OK ] IndexGroupTest.RemovesDuplicates (0 ms) 31: [----------] 1 test from IndexGroupTest (1 ms total) 31: 31: [----------] 15 tests from IndexBlockTest 31: [ RUN ] IndexBlockTest.CreatesUnknownBlock 31: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 31: [ RUN ] IndexBlockTest.CreatesAtomBlock 31: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 31: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology 31: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology 31: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (1 ms) 31: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 31: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology 31: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 31: [ RUN ] IndexBlockTest.CreatesSingleBlock 31: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 31: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive 31: [ OK ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksNegative 31: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksNegative (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteElementsTrivial (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteResiduesNegative (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 31: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 31: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) 31: [----------] 15 tests from IndexBlockTest (6 ms total) 31: 31: [----------] 11 tests from IndexMapTest 31: [ RUN ] IndexMapTest.InitializesAtomBlock 31: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom 31: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle 31: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue 31: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule 31: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 31: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll 31: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (1 ms) 31: [ RUN ] IndexMapTest.InitializesMoleculeBlock 31: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 31: [ RUN ] IndexMapTest.MapsSingleBlock 31: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 31: [ RUN ] IndexMapTest.MapsResidueBlocks 31: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 31: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 31: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 31: [ RUN ] IndexMapTest.HandlesMultipleRequests 31: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) 31: [----------] 11 tests from IndexMapTest (5 ms total) 31: 31: [----------] 3 tests from IndexGroupsAndNamesTest 31: [ RUN ] IndexGroupsAndNamesTest.containsNames 31: [ OK ] IndexGroupsAndNamesTest.containsNames (0 ms) 31: [ RUN ] IndexGroupsAndNamesTest.throwsWhenNameMissing 31: [ OK ] IndexGroupsAndNamesTest.throwsWhenNameMissing (0 ms) 31: [ RUN ] IndexGroupsAndNamesTest.groupIndicesCorrect 31: [ OK ] IndexGroupsAndNamesTest.groupIndicesCorrect (1 ms) 31: [----------] 3 tests from IndexGroupsAndNamesTest (1 ms total) 31: 31: [----------] 15 tests from NeighborhoodSearchTest 31: [ RUN ] NeighborhoodSearchTest.SimpleSearch 31: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY 31: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (11 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchBox 31: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic 31: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC 31: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC 31: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 31: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 31: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch 31: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (28 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 31: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC 31: [ OK ] NeighborhoodSearchTest.HandlesNoPBC (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesNullPBC 31: [ OK ] NeighborhoodSearchTest.HandlesNullPBC (0 ms) 31: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 31: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 31: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions 31: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 31: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 31: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (1 ms) 31: [----------] 15 tests from NeighborhoodSearchTest (69 ms total) 31: 31: [----------] 12 tests from PositionCalculationTest 31: [ RUN ] PositionCalculationTest.ComputesAtomPositions 31: [ OK ] PositionCalculationTest.ComputesAtomPositions (1 ms) 31: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 31: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions 31: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions 31: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions 31: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (1 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 31: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 31: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 31: [ RUN ] PositionCalculationTest.ComputesPositionMask 31: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms 31: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 31: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 31: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 31: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 31: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) 31: [----------] 12 tests from PositionCalculationTest (6 ms total) 31: 31: [----------] 29 tests from SelectionCollectionTest 31: [ RUN ] SelectionCollectionTest.HandlesNoSelections 31: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType 31: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 31: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 31: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 31: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 31: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 31: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 31: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 31: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (1 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 31: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 31: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed 31: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 31: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 (1 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 31: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes 31: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo 31: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation2 (1 ms) 31: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 31: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 31: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 31: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (1 ms) 31: [----------] 29 tests from SelectionCollectionTest (8 ms total) 31: 31: [----------] 14 tests from SelectionCollectionInteractiveTest 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 31: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups 31: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections 31: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 31: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 31: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 31: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 31: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 31: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (1 ms) 31: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 31: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) 31: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 31: 31: [----------] 66 tests from SelectionCollectionDataTest 31: [ RUN ] SelectionCollectionDataTest.HandlesAllNone 31: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 31: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResnr 31: [ OK ] SelectionCollectionDataTest.HandlesResnr (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResIndex 31: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 31: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomname 31: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 31: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 31: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesChain 31: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMass 31: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesCharge 31: [ OK ] SelectionCollectionDataTest.HandlesCharge (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 31: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode 31: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 31: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBeta 31: [ OK ] SelectionCollectionDataTest.HandlesBeta (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesResname 31: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 31: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 31: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword 31: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier 31: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 31: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges 31: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 31: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 31: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets 31: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 31: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections 31: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed 31: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections 31: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed 31: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions 31: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 31: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 31: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 31: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 31: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 31: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean 31: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters 31: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 31: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 31: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords 31: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 31: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 31: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 31: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons 31: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions 31: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables 31: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables 31: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 31: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 31: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable 31: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 31: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 31: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 31: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (1 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 31: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 31: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 31: [----------] 66 tests from SelectionCollectionDataTest (28 ms total) 31: 31: [----------] 17 tests from SelectionOptionTest 31: [ RUN ] SelectionOptionTest.ParsesSimpleSelection 31: [ OK ] SelectionOptionTest.ParsesSimpleSelection (1 ms) 31: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 31: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 31: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired 31: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksEmptySelections 31: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 31: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections 31: [ OK ] SelectionOptionTest.ChecksEmptyDelayedSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooManySelections 31: [ OK ] SelectionOptionTest.HandlesTooManySelections (1 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 31: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText 31: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesAdjuster 31: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesTooManySelectionsWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesTooFewSelectionsWithAdjuster (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 31: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 31: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (1 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 31: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 31: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 31: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) 31: [----------] 17 tests from SelectionOptionTest (3 ms total) 31: 31: [----------] 9 tests from SelectionFileOptionTest 31: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile 31: [ OK ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 31: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile 31: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 31: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet 31: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet (0 ms) 31: [ RUN ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile 31: [ OK ] SelectionFileOptionTest.HandlesTwoRequiredOptionsFromSingleFile (1 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithNoFile 31: [ OK ] SelectionFileOptionTest.GivesErrorWithNoFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 31: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 31: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 31: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) 31: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 31: 31: [----------] Global test environment tear-down 31: [==========] 192 tests from 11 test cases ran. (133 ms total) 31: [ PASSED ] 192 tests. 31/31 Test #31: SelectionUnitTests ............... Passed 0.43 sec 100% tests passed, 0 tests failed out of 31 Label Time Summary: GTest = 9.97 sec*proc (31 tests) MpiTest = 1.08 sec*proc (3 tests) UnitTest = 9.97 sec*proc (31 tests) Total Test time (real) = 10.13 sec touch build-openmpi dh_testdir # Build speedy, stripped-down version just for documentation generation. # Derived from admin/build-docs.sh (mkdir -p build/documentation ; cd build/documentation; LD_LIBRARY_PATH=/<>/build/documentation/lib \ cmake /<> -DCMAKE_BUILD_TYPE=Debug -DGMX_OPENMP=OFF -DGMX_SIMD=None \ -DGMX_GPU=OFF -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DGMX_BUILD_MANUAL=ON \ -DGMX_BUILD_HELP=ON -DGMX_VERSION_STRING_OF_FORK="Ubuntu-2020-2") -- The C compiler identification is GNU 9.2.1 -- The CXX compiler identification is GNU 9.2.1 -- Check for working C compiler: /usr/bin/cc -- Check for working C compiler: /usr/bin/cc -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Detecting C compile features -- Detecting C compile features - done -- Check for working CXX compiler: /usr/bin/c++ -- Check for working CXX compiler: /usr/bin/c++ -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Detecting CXX compile features -- Detecting CXX compile features - done -- Performing Test CFLAGS_PRAGMA -- Performing Test CFLAGS_PRAGMA - Success -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_PRAGMA -- Performing Test CXXFLAGS_PRAGMA - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file xmmintrin.h -- Looking for include file xmmintrin.h - found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for nice -- Looking for nice - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Performing Test HAVE_BUILTIN_CLZ -- Performing Test HAVE_BUILTIN_CLZ - Success -- Performing Test HAVE_BUILTIN_CLZLL -- Performing Test HAVE_BUILTIN_CLZLL - Success -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Looking for feenableexcept in m -- Looking for feenableexcept in m - found -- Looking for fedisableexcept in m -- Looking for fedisableexcept in m - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Looking for include file mm_malloc.h -- Looking for include file mm_malloc.h - found -- Looking for include file malloc.h -- Looking for include file malloc.h - found -- Checking for _mm_malloc() -- Checking for _mm_malloc() - supported -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - not found -- Check if the system is big endian -- Searching 16 bit integer -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of unsigned short -- Check size of unsigned short - done -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for HWLOC -- Looking for hwloc_topology_init -- Looking for hwloc_topology_init - found -- hwloc version: -- Found HWLOC: /usr/lib/x86_64-linux-gnu/libhwloc.so (found suitable version "2.1.0", minimum required is "1.5") -- Looking for pthread.h -- Looking for pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed -- Looking for pthread_create in pthreads -- Looking for pthread_create in pthreads - not found -- Looking for pthread_create in pthread -- Looking for pthread_create in pthread - found -- Found Threads: TRUE -- Looking for C++ include pthread.h -- Looking for C++ include pthread.h - found -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detected build CPU vendor - AMD -- Detected build CPU brand - AMD Opteron 23xx (Gen 3 Class Opteron) -- Detected build CPU family - 16 -- Detected build CPU model - 2 -- Detected build CPU stepping - 3 -- Detected build CPU features - aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdrnd sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic -- Disabling RDTSCP support -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for system XDR support -- Checking for system XDR support - present -- SIMD instructions disabled -- Performing Test _callconv___vectorcall -- Performing Test _callconv___vectorcall - Failed -- Performing Test _callconv___regcall -- Performing Test _callconv___regcall - Failed -- Performing Test _callconv_ -- Performing Test _callconv_ - Success -- pkg-config could not detect fftw3f, trying generic detection -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_r2c in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_plan_many_dft_c2r in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_sse in /usr/lib/x86_64-linux-gnu/libfftw3f.so - not found -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so -- Looking for fftwf_have_simd_sse2 in /usr/lib/x86_64-linux-gnu/libfftw3f.so - found -- Using external FFT library - FFTW3 -- Looking for sgemm_ -- Looking for sgemm_ - not found -- Looking for sgemm_ -- Looking for sgemm_ - found -- Found BLAS: /usr/lib/x86_64-linux-gnu/libblas.so -- Looking for cheev_ -- Looking for cheev_ - not found -- Looking for cheev_ -- Looking for cheev_ - found -- A library with LAPACK API found. -- Checking for dlopen -- Performing Test HAVE_DLOPEN -- Performing Test HAVE_DLOPEN - Success -- Checking for dlopen - found -- Using dynamic plugins (e.g VMD-supported file formats) -- Checking for suitable VMD version -- VMD plugins not found. Path to VMD can be set with VMDDIR. -- Using default binary suffix: "" -- Using default library suffix: "" CMake Warning at cmake/gmxTestImageMagick.cmake:69 (MESSAGE): Could not convert sample image, ImageMagick convert can not be used. A possible way to fix it can be found here: https://alexvanderbist.com/posts/2018/fixing-imagick-error-unauthorized Call Stack (most recent call first): CMakeLists.txt:890 (GMX_TEST_IMAGEMAGICK) -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "1.8.5", minimum required is "1.6.1") found components: pygments -- Found LATEX: /usr/bin/latex -- Performing Test HAVE_NO_DEPRECATED_COPY -- Performing Test HAVE_NO_DEPRECATED_COPY - Success -- Performing Test HAS_NO_STRINGOP_TRUNCATION -- Performing Test HAS_NO_STRINGOP_TRUNCATION - Success -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION -- Performing Test HAS_NO_UNUSED_MEMBER_FUNCTION - Success -- Performing Test HAS_NO_REDUNDANT_MOVE -- Performing Test HAS_NO_REDUNDANT_MOVE - Success -- Performing Test HAS_NO_UNUSED -- Performing Test HAS_NO_UNUSED - Success -- Performing Test HAS_NO_UNUSED_PARAMETER -- Performing Test HAS_NO_UNUSED_PARAMETER - Success -- Performing Test HAS_NO_MISSING_DECLARATIONS -- Performing Test HAS_NO_MISSING_DECLARATIONS - Success -- Performing Test HAS_DECL_IN_SOURCE -- Performing Test HAS_DECL_IN_SOURCE - Failed -- Performing Test HAS_NO_CLASS_MEMACCESS -- Performing Test HAS_NO_CLASS_MEMACCESS - Success -- Check if the system is big endian -- Searching 16 bit integer -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for inttypes.h -- Looking for inttypes.h - found -- Found Doxygen: /usr/bin/doxygen (found version "1.8.16") found components: doxygen dot -- Configuring done -- Generating done -- Build files have been written to: /<>/build/documentation /usr/bin/make -j4 gmx -C build/documentation make[1]: Entering directory '/<>/build/documentation' /usr/bin/cmake -S/<> -B/<>/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 gmx make[2]: Entering directory '/<>/build/documentation' /usr/bin/cmake -S/<> -B/<>/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/documentation/CMakeFiles 59 /usr/bin/make -f CMakeFiles/Makefile2 src/programs/CMakeFiles/gmx.dir/all make[3]: Entering directory '/<>/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/documentation /<>/build/documentation/src/programs /<>/build/documentation/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/<>/build/documentation' make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake --color= cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/documentation /<>/build/documentation/src/gromacs/selection /<>/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= Scanning dependencies of target scanner make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build Scanning dependencies of target tng_io_zlib make[4]: Entering directory '/<>/build/documentation' make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build cd /<>/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/parser.cpp.o -c /<>/src/gromacs/selection/parser.cpp make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/adler32.c.o -c /<>/src/external/tng_io/external/zlib/adler32.c Scanning dependencies of target view_objlib make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/view_objlib.dir/view/view.cpp.o -c /<>/src/programs/view/view.cpp Scanning dependencies of target thread_mpi make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /<>/src/external/thread_mpi/src/errhandler.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/compress.c.o -c /<>/src/external/tng_io/external/zlib/compress.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_malloc.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/crc32.c.o -c /<>/src/external/tng_io/external/zlib/crc32.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /<>/src/external/thread_mpi/src/atomic.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /<>/src/external/thread_mpi/src/lock.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -c /<>/src/external/tng_io/external/zlib/deflate.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /<>/src/external/thread_mpi/src/pthreads.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/system_error.cpp.o -c /<>/src/external/thread_mpi/src/system_error.cpp make[4]: Leaving directory '/<>/build/documentation' [ 0%] Built target view_objlib /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target lmfit_objlib make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -std=c++14 -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /<>/src/external/lmfit/lmmin.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /<>/src/external/thread_mpi/src/alltoall.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inffast.c.o -c /<>/src/external/tng_io/external/zlib/inffast.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /<>/src/external/thread_mpi/src/p2p_protocol.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -c /<>/src/external/tng_io/external/zlib/inflate.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /<>/src/external/thread_mpi/src/barrier.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /<>/src/external/thread_mpi/src/p2p_send_recv.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /<>/src/external/thread_mpi/src/bcast.cpp make[4]: Leaving directory '/<>/build/documentation' [ 0%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /<>/src/external/thread_mpi/src/p2p_wait.cpp Scanning dependencies of target tng_io_obj make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /<>/src/external/tng_io/src/compression/bwlzh.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /<>/src/external/thread_mpi/src/collective.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inftrees.c.o -c /<>/src/external/tng_io/external/zlib/inftrees.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /<>/src/external/tng_io/src/compression/bwt.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/trees.c.o -c /<>/src/external/tng_io/external/zlib/trees.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /<>/src/external/thread_mpi/src/profile.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /<>/src/external/thread_mpi/src/comm.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /<>/src/external/tng_io/src/compression/coder.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /<>/src/external/thread_mpi/src/reduce.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /<>/src/external/tng_io/src/compression/dict.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -c /<>/src/external/tng_io/external/zlib/uncompr.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /<>/src/external/tng_io/src/compression/fixpoint.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -c /<>/src/external/tng_io/external/zlib/zutil.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /<>/src/external/thread_mpi/src/event.cpp make[4]: Leaving directory '/<>/build/documentation' [ 1%] Built target tng_io_zlib /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/documentation /<>/build/documentation/src/gromacs/linearalgebra /<>/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= Scanning dependencies of target linearalgebra cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /<>/src/external/tng_io/src/compression/huffman.c make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /<>/src/gromacs/linearalgebra/eigensolver.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /<>/src/external/thread_mpi/src/reduce_fast.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /<>/src/external/thread_mpi/src/gather.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /<>/src/external/tng_io/src/compression/huffmem.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scatter.cpp.o -c /<>/src/external/thread_mpi/src/scatter.cpp cd /<>/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /<>/src/gromacs/linearalgebra/gmx_arpack.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/group.cpp.o -c /<>/src/external/thread_mpi/src/group.cpp cd /<>/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -std=c++14 -o CMakeFiles/scanner.dir/scanner.cpp.o -c /<>/src/gromacs/selection/scanner.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /<>/src/external/tng_io/src/compression/lz77.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /<>/src/external/tng_io/src/compression/merge_sort.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /<>/src/external/thread_mpi/src/tmpi_init.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /<>/src/external/tng_io/src/compression/mtf.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /<>/src/external/tng_io/src/compression/rle.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /<>/src/external/thread_mpi/src/topology.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /<>/src/external/tng_io/src/compression/tng_compress.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/list.cpp.o -c /<>/src/external/thread_mpi/src/list.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /<>/src/external/thread_mpi/src/type.cpp make[4]: Leaving directory '/<>/build/documentation' [ 1%] Built target scanner /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/documentation /<>/build/documentation/src/gromacs/modularsimulator /<>/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= Scanning dependencies of target modularsimulator make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /<>/src/gromacs/modularsimulator/checkpointhelper.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /<>/src/external/tng_io/src/compression/vals16.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /<>/src/external/tng_io/src/compression/warnmalloc.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /<>/src/external/tng_io/src/compression/widemuldiv.c cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /<>/src/external/tng_io/src/compression/xtc2.c cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /<>/src/external/thread_mpi/src/scan.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /<>/src/external/thread_mpi/src/numa_malloc.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /<>/src/external/thread_mpi/src/once.cpp make[4]: Leaving directory '/<>/build/documentation' [ 5%] Built target thread_mpi /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio /<>/build/documentation /<>/build/documentation/src/gromacs/fileio /<>/build/documentation/src/gromacs/fileio/CMakeFiles/vmddlopen.dir/DependInfo.cmake --color= Scanning dependencies of target vmddlopen make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/gromacs/fileio && /usr/bin/c++ -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/vmddlopen.dir/__/__/external/vmd_molfile/vmddlopen.cpp.o -c /<>/src/external/vmd_molfile/vmddlopen.cpp make[4]: Leaving directory '/<>/build/documentation' [ 5%] Built target vmddlopen /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/documentation /<>/build/documentation/src/programs /<>/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target mdrun_objlib make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /<>/src/programs/mdrun/mdrun.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /<>/src/external/tng_io/src/compression/xtc3.c cd /<>/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /<>/src/gromacs/linearalgebra/matrix.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /<>/src/gromacs/modularsimulator/compositesimulatorelement.cpp cd /<>/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/nrjac.cpp.o -c /<>/src/gromacs/linearalgebra/nrjac.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /<>/src/external/tng_io/src/lib/tng_io.c cd /<>/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-stringop-truncation -std=c++14 -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /<>/src/gromacs/linearalgebra/sparsematrix.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /<>/src/gromacs/modularsimulator/computeglobalselement.cpp make[4]: Leaving directory '/<>/build/documentation' [ 6%] Built target linearalgebra cd /<>/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /<>/src/programs/mdrun/nonbonded_bench.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/<>/build/documentation/src -I/<>/src -I/<>/src/external/tng_io/include -I/<>/build/documentation/tng/include -I/<>/src/external/tng_io/external/zlib -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /<>/src/external/tng_io/src/lib/md5.c cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /<>/src/gromacs/modularsimulator/constraintelement.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /<>/src/gromacs/modularsimulator/domdechelper.cpp make[4]: Leaving directory '/<>/build/documentation' [ 6%] Built target mdrun_objlib cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/energyelement.cpp.o -c /<>/src/gromacs/modularsimulator/energyelement.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /<>/src/gromacs/modularsimulator/forceelement.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/freeenergyperturbationelement.cpp.o -c /<>/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /<>/src/gromacs/modularsimulator/modularsimulator.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /<>/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /<>/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp make[4]: Leaving directory '/<>/build/documentation' [ 8%] Built target tng_io_obj cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /<>/src/gromacs/modularsimulator/propagator.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/shellfcelement.cpp.o -c /<>/src/gromacs/modularsimulator/shellfcelement.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /<>/src/gromacs/modularsimulator/signallers.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /<>/src/gromacs/modularsimulator/statepropagatordata.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /<>/src/gromacs/modularsimulator/topologyholder.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /<>/src/gromacs/modularsimulator/trajectoryelement.cpp cd /<>/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -Wno-redundant-move -std=c++14 -o CMakeFiles/modularsimulator.dir/vrescalethermostat.cpp.o -c /<>/src/gromacs/modularsimulator/vrescalethermostat.cpp make[4]: Leaving directory '/<>/build/documentation' [ 10%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/src/gromacs && /usr/bin/cmake -D VERSION_VARIABLES=/<>/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/<>/src/gromacs/utility/baseversion-gen.cpp.cmakein -D VERSION_OUT=utility/baseversion-gen.cpp -D GMX_SOURCE_DOI= -D GMX_RELEASE_HASH= -D GMX_SOURCE_HASH= -P /<>/cmake/gmxConfigureVersionInfo.cmake cd /<>/build/documentation/src/gromacs && /usr/bin/cmake -E touch utility/baseversion-gen.cpp cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= Scanning dependencies of target libgromacs make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f 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-isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/utility/any.cpp.o -c /<>/src/gromacs/utility/any.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/utility/basenetwork.cpp.o -c 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-isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/utility/binaryinformation.cpp.o -c /<>/src/gromacs/utility/binaryinformation.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/utility/compare.cpp.o -c /<>/src/gromacs/utility/compare.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ 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-Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/utility/cstringutil.cpp.o -c /<>/src/gromacs/utility/cstringutil.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/utility/datafilefinder.cpp.o -c /<>/src/gromacs/utility/datafilefinder.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/utility/directoryenumerator.cpp.o -c /<>/src/gromacs/utility/directoryenumerator.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas 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/<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/utility/exceptions.cpp.o -c /<>/src/gromacs/utility/exceptions.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/utility/fatalerror.cpp.o -c 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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/usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem 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-Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time 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/<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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/<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. 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/<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/<>/build/documentation/src -I/<>/src -isystem /<>/src/external/thread_mpi/include -isystem /<>/src/external -isystem /<>/src/external/tng_io/include -isystem /<>/build/documentation/tng/include -isystem /<>/src/external/lmfit -g -O2 -fdebug-prefix-map=/<>=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-unknown-pragmas -fno-inline -std=c++14 -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp.o -c /<>/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp cd /<>/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS 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Entering directory '/<>/build/documentation' /usr/bin/cmake -S/<> -B/<>/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 manual make[2]: Entering directory '/<>/build/documentation' /usr/bin/cmake -S/<> -B/<>/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/documentation/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 docs/manual/CMakeFiles/manual.dir/all make[3]: Entering directory '/<>/build/documentation' /usr/bin/make -f docs/manual/CMakeFiles/manual.dir/build.make docs/manual/CMakeFiles/manual.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/manual /<>/build/documentation /<>/build/documentation/docs/manual /<>/build/documentation/docs/manual/CMakeFiles/manual.dir/DependInfo.cmake --color= Scanning dependencies of target manual make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/manual/CMakeFiles/manual.dir/build.make docs/manual/CMakeFiles/manual.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/manual && /usr/bin/cmake -E echo "Cannot build PDF manual, because a working form of ImageMagick convert is not available" Cannot build PDF manual, because a working form of ImageMagick convert is not available make[4]: Leaving directory '/<>/build/documentation' Built target manual make[3]: Leaving directory '/<>/build/documentation' /usr/bin/cmake -E cmake_progress_start /<>/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/<>/build/documentation' make[1]: Leaving directory '/<>/build/documentation' # Generate man pages /usr/bin/make -j4 man -C build/documentation make[1]: Entering directory '/<>/build/documentation' /usr/bin/cmake -S/<> -B/<>/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 man make[2]: Entering directory '/<>/build/documentation' /usr/bin/cmake -S/<> -B/<>/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/documentation/CMakeFiles 68 /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/man.dir/all make[3]: Entering directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake --color= /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/documentation /<>/build/documentation/src/programs /<>/build/documentation/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target sphinx-image-conversion Scanning dependencies of target sphinx-input-rst make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/documentation /<>/build/documentation/src/gromacs/selection /<>/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/documentation' make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs && /usr/bin/cmake -E touch /<>/build/documentation/docs/sphinx-image-conversion-timestamp.txt make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. make[4]: Leaving directory '/<>/build/documentation' make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/plots/xvgr.png /<>/build/documentation/docs/sphinx-input/reference-manual/plots/xvgr.png make[4]: Leaving directory '/<>/build/documentation' [ 0%] Built target view_objlib make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/<>/build/documentation' cd /<>/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/<>/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/<>/docs/conf-vars.py.cmakein -D VERSION_OUT=/<>/build/documentation/docs/sphinx-input/conf-vars.py -D SPHINX_EXTENSION_PATH=/<>/docs -D RELENG_PATH= -D IMAGE_CONVERT_STRING=impossible -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=1.6.1 -D CMAKE_MINIMUM_REQUIRED_VERSION=3.9.6 -D REQUIRED_CUDA_VERSION=9.0 -D REQUIRED_OPENCL_MIN_VERSION=1.2 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.0 -D REGRESSIONTEST_VERSION=2020-Ubuntu-2020-2 -D SOURCE_MD5SUM=unknown -D REGRESSIONTEST_MD5SUM_STRING=unknown -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR= -P /<>/cmake/gmxConfigureVersionInfo.cmake make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake --color= [ 0%] Built target sphinx-image-conversion [ 0%] Built target scanner /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= cd /<>/build/documentation/docs && /usr/bin/cmake -E touch /<>/build/documentation/docs/sphinx-input/conf-vars.py make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/<>/build/documentation' cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/index.rst /<>/build/documentation/docs/sphinx-input/index.rst make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [ 1%] Built target tng_io_zlib /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend [ 1%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/documentation /<>/build/documentation/src/gromacs/linearalgebra /<>/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/download.rst /<>/build/documentation/docs/sphinx-input/download.rst make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/<>/build/documentation' make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/<>/build/documentation' make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build [ 4%] Built target thread_mpi make[4]: Entering directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [ 5%] Built target tng_io_obj /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/depend cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/conf.py /<>/build/documentation/docs/sphinx-input/conf.py make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio /<>/build/documentation /<>/build/documentation/src/gromacs/fileio /<>/build/documentation/src/gromacs/fileio/CMakeFiles/vmddlopen.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/documentation /<>/build/documentation/src/gromacs/modularsimulator /<>/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= [ 7%] Built target linearalgebra cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/links.dat /<>/build/documentation/docs/sphinx-input/links.dat make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build'. make[4]: Leaving directory '/<>/build/documentation' cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/build-system.rst /<>/build/documentation/docs/sphinx-input/dev-manual/build-system.rst [ 7%] Built target vmddlopen cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/change-management.rst /<>/build/documentation/docs/sphinx-input/dev-manual/change-management.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/commitstyle.rst /<>/build/documentation/docs/sphinx-input/dev-manual/commitstyle.rst make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/documentation-generation.rst /<>/build/documentation/docs/sphinx-input/dev-manual/documentation-generation.rst make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/documentation /<>/build/documentation/src/programs /<>/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/<>/build/documentation' cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/contribute.rst /<>/build/documentation/docs/sphinx-input/dev-manual/contribute.rst make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/doxygen.rst /<>/build/documentation/docs/sphinx-input/dev-manual/doxygen.rst make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [ 8%] Built target modularsimulator cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/error-handling.rst /<>/build/documentation/docs/sphinx-input/dev-manual/error-handling.rst [ 8%] Built target mdrun_objlib /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/formatting.rst /<>/build/documentation/docs/sphinx-input/dev-manual/formatting.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/gmxtree.rst /<>/build/documentation/docs/sphinx-input/dev-manual/gmxtree.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/includestyle.rst /<>/build/documentation/docs/sphinx-input/dev-manual/includestyle.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/index.rst /<>/build/documentation/docs/sphinx-input/dev-manual/index.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/jenkins.rst /<>/build/documentation/docs/sphinx-input/dev-manual/jenkins.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/known-issues.rst /<>/build/documentation/docs/sphinx-input/dev-manual/known-issues.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/language-features.rst /<>/build/documentation/docs/sphinx-input/dev-manual/language-features.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/naming.rst /<>/build/documentation/docs/sphinx-input/dev-manual/naming.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/overview.rst /<>/build/documentation/docs/sphinx-input/dev-manual/overview.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/physical_validation.rst /<>/build/documentation/docs/sphinx-input/dev-manual/physical_validation.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/redmine-states.png /<>/build/documentation/docs/sphinx-input/dev-manual/redmine-states.png cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/relocatable-binaries.rst /<>/build/documentation/docs/sphinx-input/dev-manual/relocatable-binaries.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/reportstyle.rst /<>/build/documentation/docs/sphinx-input/dev-manual/reportstyle.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/style.rst /<>/build/documentation/docs/sphinx-input/dev-manual/style.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/testutils.rst /<>/build/documentation/docs/sphinx-input/dev-manual/testutils.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/tools.rst /<>/build/documentation/docs/sphinx-input/dev-manual/tools.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/code-formatting.rst /<>/build/documentation/docs/sphinx-input/dev-manual/code-formatting.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/fragments/doxygen-links.rst /<>/build/documentation/docs/sphinx-input/fragments/doxygen-links.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/how-to/index.rst /<>/build/documentation/docs/sphinx-input/how-to/index.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/how-to/beginners.rst /<>/build/documentation/docs/sphinx-input/how-to/beginners.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/how-to/topology.rst /<>/build/documentation/docs/sphinx-input/how-to/topology.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/how-to/special.rst /<>/build/documentation/docs/sphinx-input/how-to/special.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/how-to/visualize.rst /<>/build/documentation/docs/sphinx-input/how-to/visualize.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/install-guide/index.rst /<>/build/documentation/docs/sphinx-input/install-guide/index.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/index.rst /<>/build/documentation/docs/sphinx-input/release-notes/index.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2020/major/highlights.rst /<>/build/documentation/docs/sphinx-input/release-notes/2020/major/highlights.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2020/major/features.rst /<>/build/documentation/docs/sphinx-input/release-notes/2020/major/features.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2020/major/performance.rst /<>/build/documentation/docs/sphinx-input/release-notes/2020/major/performance.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2020/major/tools.rst /<>/build/documentation/docs/sphinx-input/release-notes/2020/major/tools.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2020/major/bugs-fixed.rst /<>/build/documentation/docs/sphinx-input/release-notes/2020/major/bugs-fixed.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2020/major/removed-functionality.rst /<>/build/documentation/docs/sphinx-input/release-notes/2020/major/removed-functionality.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2020/major/deprecated-functionality.rst /<>/build/documentation/docs/sphinx-input/release-notes/2020/major/deprecated-functionality.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2020/major/portability.rst /<>/build/documentation/docs/sphinx-input/release-notes/2020/major/portability.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2020/major/miscellaneous.rst /<>/build/documentation/docs/sphinx-input/release-notes/2020/major/miscellaneous.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/2019.6.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/2019.6.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/2019.5.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/2019.5.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/2019.4.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/2019.4.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/2019.3.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/2019.3.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/2019.2.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/2019.2.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/2019.1.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/2019.1.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/major/highlights.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/major/features.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/major/performance.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/major/tools.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/major/bugs-fixed.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/major/bugs-fixed.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/major/removed-functionality.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/major/removed-functionality.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/major/deprecated-functionality.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/major/deprecated-functionality.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/major/portability.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/major/portability.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2019/major/miscellaneous.rst /<>/build/documentation/docs/sphinx-input/release-notes/2019/major/miscellaneous.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/2018.7.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/2018.7.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/2018.6.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/2018.6.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/2018.5.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/2018.5.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/2018.4.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/2018.4.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/2018.3.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/2018.3.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/2018.2.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/2018.2.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/2018.1.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/2018.1.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/major/highlights.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/major/highlights.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/major/features.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/major/features.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/major/performance.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/major/performance.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/major/tools.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/major/tools.rst make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/major/bugs-fixed.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/major/bugs-fixed.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/major/removed-features.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/major/removed-features.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/major/portability.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/major/portability.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2018/major/miscellaneous.rst /<>/build/documentation/docs/sphinx-input/release-notes/2018/major/miscellaneous.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/2016.5.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/2016.5.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/2016.4.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/2016.4.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/2016.3.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/2016.3.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/2016.2.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/2016.2.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/2016.1.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/2016.1.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/major/highlights.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/major/highlights.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/major/new-features.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/major/new-features.rst make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/major/performance.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/major/performance.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/major/tools.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/major/tools.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/major/bugs-fixed.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/major/bugs-fixed.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/major/removed-features.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/major/removed-features.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/2016/major/miscellaneous.rst /<>/build/documentation/docs/sphinx-input/release-notes/2016/major/miscellaneous.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/release-notes/older/index.rst /<>/build/documentation/docs/sphinx-input/release-notes/older/index.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/cmdline.rst /<>/build/documentation/docs/sphinx-input/user-guide/cmdline.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/deprecation-policy.rst /<>/build/documentation/docs/sphinx-input/user-guide/deprecation-policy.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/environment-variables.rst /<>/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/faq.rst /<>/build/documentation/docs/sphinx-input/user-guide/faq.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/floating-point.rst /<>/build/documentation/docs/sphinx-input/user-guide/floating-point.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/flow.rst /<>/build/documentation/docs/sphinx-input/user-guide/flow.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/force-fields.rst /<>/build/documentation/docs/sphinx-input/user-guide/force-fields.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/getting-started.rst /<>/build/documentation/docs/sphinx-input/user-guide/getting-started.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/index.rst /<>/build/documentation/docs/sphinx-input/user-guide/index.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/managing-simulations.rst /<>/build/documentation/docs/sphinx-input/user-guide/managing-simulations.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/mdp-options.rst /<>/build/documentation/docs/sphinx-input/user-guide/mdp-options.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/mdrun-features.rst /<>/build/documentation/docs/sphinx-input/user-guide/mdrun-features.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/mdrun-performance.rst /<>/build/documentation/docs/sphinx-input/user-guide/mdrun-performance.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/run-time-errors.rst /<>/build/documentation/docs/sphinx-input/user-guide/run-time-errors.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/security.rst /<>/build/documentation/docs/sphinx-input/user-guide/security.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/system-preparation.rst /<>/build/documentation/docs/sphinx-input/user-guide/system-preparation.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/user-guide/terminology.rst /<>/build/documentation/docs/sphinx-input/user-guide/terminology.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/releng/index.rst /<>/build/documentation/docs/sphinx-input/dev-manual/releng/index.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/releng/jenkins-howto.rst /<>/build/documentation/docs/sphinx-input/dev-manual/releng/jenkins-howto.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/dev-manual/releng/jenkins-ui.rst /<>/build/documentation/docs/sphinx-input/dev-manual/releng/jenkins-ui.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/gmxapi/index.rst /<>/build/documentation/docs/sphinx-input/gmxapi/index.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/gmxapi/userguide/install.rst /<>/build/documentation/docs/sphinx-input/gmxapi/userguide/install.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/gmxapi/userguide/usage.rst /<>/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/gmxapi/userguide/userguide.rst /<>/build/documentation/docs/sphinx-input/gmxapi/userguide/userguide.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/gmxapi/userguide-stub/pythonreference.rst /<>/build/documentation/docs/sphinx-input/gmxapi/userguide//pythonreference.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/index.rst /<>/build/documentation/docs/sphinx-input/reference-manual/index.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/preface.rst /<>/build/documentation/docs/sphinx-input/reference-manual/preface.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/introduction.rst /<>/build/documentation/docs/sphinx-input/reference-manual/introduction.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/definitions.rst /<>/build/documentation/docs/sphinx-input/reference-manual/definitions.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/topologies.rst /<>/build/documentation/docs/sphinx-input/reference-manual/topologies.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/topologies/particle-type.rst /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/topologies/parameter-files.rst /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/parameter-files.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/topologies/molecule-definition.rst /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/topologies/constraint-algorithm-section.rst /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/constraint-algorithm-section.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/topologies/pdb2gmx-input-files.rst /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/pdb2gmx-input-files.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/topologies/topology-file-formats.rst /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/topologies/force-field-organization.rst /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/force-field-organization.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/file-formats.rst /<>/build/documentation/docs/sphinx-input/reference-manual/file-formats.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/run-parameters.rst /<>/build/documentation/docs/sphinx-input/reference-manual/run-parameters.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/details.rst /<>/build/documentation/docs/sphinx-input/reference-manual/details.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/averages.rst /<>/build/documentation/docs/sphinx-input/reference-manual/averages.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/references.rst /<>/build/documentation/docs/sphinx-input/reference-manual/references.rst cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/plots/peregrine.png /<>/build/documentation/docs/sphinx-input/reference-manual/plots/peregrine.png cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/plots/adress.png /<>/build/documentation/docs/sphinx-input/reference-manual/plots/adress.png cd /<>/build/documentation/docs && /usr/bin/cmake -E copy /<>/docs/reference-manual/plots/plotje.png /<>/build/documentation/docs/sphinx-input/reference-manual/plots/plotje.png cd /<>/build/documentation/docs && /usr/bin/cmake -E touch /<>/build/documentation/docs/sphinx-input-rst-timestamp.txt make[4]: Leaving directory '/<>/build/documentation' [ 22%] Built target sphinx-input-rst /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/sphinx-input.dir/DependInfo.cmake --color= Scanning dependencies of target sphinx-input make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [ 22%] Built target sphinx-input make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [ 98%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/documentation /<>/build/documentation/src/programs /<>/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [100%] Built target gmx /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/sphinx-programs.dir/DependInfo.cmake --color= Scanning dependencies of target sphinx-programs make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/sphinx-input && /usr/bin/cmake -E make_directory onlinehelp cd /<>/build/documentation/docs/sphinx-input && /<>/build/documentation/bin/gmx -quiet help -export rst cd /<>/build/documentation/docs/sphinx-input && /usr/bin/cmake -E touch /<>/build/documentation/docs/sphinx-programs-timestamp.txt make[4]: Leaving directory '/<>/build/documentation' [100%] Built target sphinx-programs /usr/bin/make -f docs/CMakeFiles/man.dir/build.make docs/CMakeFiles/man.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/man.dir/DependInfo.cmake --color= Scanning dependencies of target man make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/man.dir/build.make docs/CMakeFiles/man.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /<>/build/documentation/docs/_doctrees -t do_man /<>/build/documentation/docs/sphinx-input /<>/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -2] Name or service not known')) /<>/build/documentation/docs/sphinx-input/dev-manual/releng/index.rst:12: WARNING: Unknown target name: "https://docs.gitlab.com/ee/ci/yaml/". /<>/build/documentation/docs/sphinx-input/reference-manual/index.rst:25: WARNING: toctree contains reference to nonexisting document 'reference-manual/algorithms' /<>/build/documentation/docs/sphinx-input/reference-manual/index.rst:25: WARNING: toctree contains reference to nonexisting document 'reference-manual/functions' /<>/build/documentation/docs/sphinx-input/reference-manual/index.rst:25: WARNING: toctree contains reference to nonexisting document 'reference-manual/special' /<>/build/documentation/docs/sphinx-input/reference-manual/index.rst:25: WARNING: toctree contains reference to nonexisting document 'reference-manual/analysis' /<>/build/documentation/docs/sphinx-input/dev-manual/releng/jenkins-howto.rst: WARNING: document isn't included in any toctree /<>/build/documentation/docs/sphinx-input/dev-manual/releng/jenkins-ui.rst: WARNING: document isn't included in any toctree make[4]: Leaving directory '/<>/build/documentation' [100%] Built target man make[3]: Leaving directory '/<>/build/documentation' /usr/bin/cmake -E cmake_progress_start /<>/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/<>/build/documentation' make[1]: Leaving directory '/<>/build/documentation' # Generate HTML /usr/bin/make -j4 webpage -C build/documentation make[1]: Entering directory '/<>/build/documentation' /usr/bin/cmake -S/<> -B/<>/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 webpage make[2]: Entering directory '/<>/build/documentation' /usr/bin/cmake -S/<> -B/<>/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/documentation/CMakeFiles 70 /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/webpage.dir/all make[3]: Entering directory '/<>/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/doxygen /<>/build/documentation /<>/build/documentation/docs/doxygen /<>/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/doxygen /<>/build/documentation /<>/build/documentation/docs/doxygen /<>/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake --color= /usr/bin/make -f docs/manual/CMakeFiles/manual.dir/build.make docs/manual/CMakeFiles/manual.dir/depend /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/manual /<>/build/documentation /<>/build/documentation/docs/manual /<>/build/documentation/docs/manual/CMakeFiles/manual.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/documentation /<>/build/documentation/src/programs /<>/build/documentation/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= Scanning dependencies of target doxygen-version make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/manual/CMakeFiles/manual.dir/build.make docs/manual/CMakeFiles/manual.dir/build make[4]: Leaving directory '/<>/build/documentation' Scanning dependencies of target doxygen-source-timestamp /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/manual && /usr/bin/cmake -E echo "Cannot build PDF manual, because a working form of ImageMagick convert is not available" make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/<>/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/<>/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /<>/cmake/gmxConfigureVersionInfo.cmake make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /<>/build/documentation/docs/doxygen/doxygen-source-timestamp.txt make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. make[4]: Leaving directory '/<>/build/documentation' Cannot build PDF manual, because a working form of ImageMagick convert is not available make[4]: Leaving directory '/<>/build/documentation' cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version make[4]: Leaving directory '/<>/build/documentation' [ 0%] Built target view_objlib [ 0%] Built target manual /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/documentation /<>/build/documentation/src/gromacs/selection /<>/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= [ 0%] Built target doxygen-source-timestamp /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend [ 1%] Built target doxygen-version /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/documentation' make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/<>/build/documentation' make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/<>/build/documentation' make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build [ 1%] Built target scanner /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend [ 2%] Built target tng_io_zlib make[4]: Leaving directory '/<>/build/documentation' make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/documentation /<>/build/documentation/src/gromacs/linearalgebra /<>/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= [ 2%] Built target lmfit_objlib [ 5%] Built target thread_mpi /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/depend make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio /<>/build/documentation /<>/build/documentation/src/gromacs/fileio /<>/build/documentation/src/gromacs/fileio/CMakeFiles/vmddlopen.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 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target tng_io_obj /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/documentation /<>/build/documentation/src/programs /<>/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build'. make[4]: Leaving directory '/<>/build/documentation' make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/<>/build/documentation' make[4]: Leaving directory '/<>/build/documentation' make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [ 10%] Built target modularsimulator [ 10%] Built target vmddlopen /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/<>/build/documentation' make[4]: Entering directory '/<>/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/doxygen /<>/build/documentation /<>/build/documentation/docs/doxygen /<>/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake --color= [ 10%] Built target sphinx-image-conversion /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend [ 10%] Built target mdrun_objlib make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/<>/build/documentation' Scanning dependencies of target doxygen-xml make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /<>/build/documentation/docs/doxygen/depgraphs [ 22%] Built target sphinx-input-rst /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/sphinx-input.dir/DependInfo.cmake --color= cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input.dir/build.make docs/CMakeFiles/sphinx-input.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input.dir/build'. make[4]: Leaving directory '/<>/build/documentation' NOTE: You are using Doxygen version 1.8.16. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... [ 22%] Built target sphinx-input warning: Tag 'MSCGEN_PATH' at line 36 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/documentation /<>/build/documentation/src/gromacs /<>/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [ 97%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/documentation /<>/build/documentation/src/programs /<>/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [ 98%] Built target gmx /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/sphinx-programs.dir/DependInfo.cmake --color= make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-programs.dir/build.make docs/CMakeFiles/sphinx-programs.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-programs.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [ 98%] Built target sphinx-programs /usr/bin/make -f docs/CMakeFiles/webpage-sphinx.dir/build.make docs/CMakeFiles/webpage-sphinx.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/webpage-sphinx.dir/DependInfo.cmake --color= Scanning dependencies of target webpage-sphinx make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/webpage-sphinx.dir/build.make docs/CMakeFiles/webpage-sphinx.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs && /usr/bin/cmake -E make_directory /<>/build/documentation/docs/sphinx-input/_static cd /<>/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /<>/build/documentation/docs/_doctrees /<>/build/documentation/docs/sphinx-input /<>/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NewConnectionError(': Failed to establish a new connection: [Errno -2] Name or service not known')) /<>/build/documentation/docs/sphinx-input/dev-manual/releng/index.rst:12: WARNING: Unknown target name: "https://docs.gitlab.com/ee/ci/yaml/". /<>/build/documentation/docs/sphinx-input/reference-manual/index.rst:25: WARNING: toctree contains reference to nonexisting document 'reference-manual/algorithms' /<>/build/documentation/docs/sphinx-input/reference-manual/index.rst:25: WARNING: toctree contains reference to nonexisting document 'reference-manual/functions' /<>/build/documentation/docs/sphinx-input/reference-manual/index.rst:25: WARNING: toctree contains reference to nonexisting document 'reference-manual/special' /<>/build/documentation/docs/sphinx-input/reference-manual/index.rst:25: WARNING: toctree contains reference to nonexisting document 'reference-manual/analysis' /<>/build/documentation/docs/sphinx-input/dev-manual/releng/jenkins-howto.rst: WARNING: document isn't included in any toctree /<>/build/documentation/docs/sphinx-input/dev-manual/releng/jenkins-ui.rst: WARNING: document isn't included in any toctree The following warnings were produced by Doxygen: /<>/src/gromacs/math/vec.h:642: warning: unbalanced grouping commands /<>/src/gromacs/mdlib/settle.cpp:861: warning: Reached end of file while still inside a (nested) comment. Nesting level 1 (probable line reference: 399) /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:68: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_simd_double.h:1626: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_simd_float.h:1514: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_util_double.h:945: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_util_float.h:987: warning: unbalanced grouping commands /<>/src/gromacs/simd/simd.h:820: warning: end of file while inside a group /<>/src/gromacs/simd/tests/simd_math.cpp:1458: warning: unbalanced grouping commands /<>/src/gromacs/commandline/cmdlineinit.h:109: warning: no matching file member found for int gmx::processExceptionAtExitForCommandLine(const std::exception &ex) Possible candidates: 'int processExceptionAtExitForCommandLine(const std::exception &ex)' at line 150 of file /<>/src/gromacs/commandline/cmdlineinit.cpp /<>/src/gromacs/utility/exceptions.h:647: warning: no matching file member found for void gmx::printFatalErrorMessage(FILE *fp, const std::exception &ex) Possible candidates: 'void printFatalErrorMessage(FILE *fp, const std::exception &ex)' at line 495 of file /<>/src/gromacs/utility/exceptions.cpp /<>/src/gromacs/utility/exceptions.h:655: warning: no matching file member found for std::string gmx::formatExceptionMessageToString(const std::exception &ex) Possible candidates: 'std::string formatExceptionMessageToString(const std::exception &ex)' at line 550 of file /<>/src/gromacs/utility/exceptions.cpp /<>/src/gromacs/utility/exceptions.h:663: warning: no matching file member found for void gmx::formatExceptionMessageToFile(FILE *fp, const std::exception &ex) Possible candidates: 'void formatExceptionMessageToFile(FILE *fp, const std::exception &ex)' at line 558 of file /<>/src/gromacs/utility/exceptions.cpp /<>/src/gromacs/utility/exceptions.h:671: warning: no matching file member found for void gmx::formatExceptionMessageToWriter(gmx::TextWriter *writer, const std::exception &ex) Possible candidates: 'void formatExceptionMessageToWriter(TextWriter *writer, const std::exception &ex)' at line 564 of file /<>/src/gromacs/utility/exceptions.cpp /<>/src/gromacs/utility/exceptions.h:687: warning: no matching file member found for int gmx::processExceptionAtExit(const std::exception &ex) Possible candidates: 'int processExceptionAtExit(const std::exception &)' at line 570 of file /<>/src/gromacs/utility/exceptions.cpp /<>/src/gromacs/utility/exceptions.h:696: warning: no matching file member found for void gmx::processExceptionAsFatalError(const std::exception &ex) Possible candidates: 'void processExceptionAsFatalError(const std::exception &ex)' at line 585 of file /<>/src/gromacs/utility/exceptions.cpp /<>/src/testutils/testasserts.h:80: warning: no matching file member found for void gmx::test::internal::processExpectedException(const std::exception &ex) Possible candidates: 'void processExpectedException(const std::exception &ex)' at line 88 of file /<>/src/testutils/testasserts.cpp /<>/src/gromacs/ewald/pme.h:455: warning: argument 'flags' from the argument list of pme_gpu_try_finish_task has multiple @param documentation sections /<>/src/gromacs/ewald/pme_gpu.cpp:311: warning: argument 'flags' from the argument list of pme_gpu_try_finish_task has multiple @param documentation sections /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ido' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'iwork' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'rvec' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'howmny' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'select' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'd' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'z' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ldz' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'sigma' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ido' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'iwork' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'rvec' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'howmny' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'select' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'd' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'z' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ldz' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'sigma' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/simd/simd_math.h:5044: warning: @copydetails or @copydoc target 'pow(SimdFloat)' not found /<>/src/gromacs/options/abstractoptionstorage.h:145: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/abstractoptionstorage.h:145: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/abstractoptionstorage.h:145: warning: @copydetails or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/simd/simd_memory.h:198: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /<>/src/gromacs/simd/simd_memory.h:207: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/gromacs/simd/simd_memory.h:198: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /<>/src/gromacs/simd/simd_memory.h:207: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/math/densityfittingforce.cpp:67: warning: @copybrief or @copydoc target 'DensityFittingForce::evaluateForce(const DensitySpreadKernelParameters::PositionAndAmplitude & localParameters, basic_mdspan densityDerivative)' not found /<>/src/gromacs/math/densityfittingforce.cpp:67: warning: @copybrief or @copydoc target 'DensityFittingForce::evaluateForce(const DensitySpreadKernelParameters::PositionAndAmplitude & localParameters, basic_mdspan densityDerivative)' not found /<>/src/gromacs/math/densityfittingforce.cpp:67: warning: @copydetails or @copydoc target 'DensityFittingForce::evaluateForce(const DensitySpreadKernelParameters::PositionAndAmplitude & localParameters, basic_mdspan densityDerivative)' not found /<>/src/gromacs/applied_forces/densityfittingforceprovider.cpp:94: warning: @copybrief or @copydoc target 'DensityFittingForceProvider(const DensityFittingParameters ¶meters)' not found /<>/src/gromacs/applied_forces/densityfittingforceprovider.cpp:94: warning: @copybrief or @copydoc target 'DensityFittingForceProvider(const DensityFittingParameters ¶meters)' not found /<>/src/gromacs/applied_forces/densityfittingforceprovider.cpp:94: warning: @copydetails or @copydoc target 'DensityFittingForceProvider(const DensityFittingParameters ¶meters)' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/restraint/restraintmdmodule.h:89: warning: argument 'restraint' from the argument list of gmx::RestraintMDModule::create has multiple @param documentation sections /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/applied_forces/electricfield.cpp:170: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /<>/src/gromacs/applied_forces/electricfield.cpp:170: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /<>/src/gromacs/applied_forces/electricfield.cpp:170: warning: @copydetails or @copydoc target 'IForceProvider::calculateForces()' not found /<>/src/gromacs/simd/simd_memory.h:207: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/gromacs/simd/simd_memory.h:207: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/gromacs/simd/simd_memory.h:207: warning: @copydetails or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/abstractoptionstorage.h:145: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/abstractoptionstorage.h:145: warning: @copydetails or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/applied_forces/electricfield.cpp:170: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /<>/src/gromacs/applied_forces/electricfield.cpp:170: warning: @copydetails or @copydoc target 'IForceProvider::calculateForces()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/math/densityfittingforce.cpp:67: warning: @copybrief or @copydoc target 'DensityFittingForce::evaluateForce(const DensitySpreadKernelParameters::PositionAndAmplitude & localParameters, basic_mdspan densityDerivative)' not found /<>/src/gromacs/math/densityfittingforce.cpp:67: warning: @copydetails or @copydoc target 'DensityFittingForce::evaluateForce(const DensitySpreadKernelParameters::PositionAndAmplitude & localParameters, basic_mdspan densityDerivative)' not found /<>/src/gromacs/applied_forces/densityfittingforceprovider.cpp:94: warning: @copybrief or @copydoc target 'DensityFittingForceProvider(const DensityFittingParameters ¶meters)' not found /<>/src/gromacs/applied_forces/densityfittingforceprovider.cpp:94: warning: @copydetails or @copydoc target 'DensityFittingForceProvider(const DensityFittingParameters ¶meters)' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/simd/simd_memory.h:207: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/gromacs/simd/simd_memory.h:207: warning: @copydetails or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/gromacs/restraint/restraintmdmodule.h:89: warning: argument 'restraint' from the argument list of gmx::RestraintMDModule::create has multiple @param documentation sections /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/simd/simd_math.h:5044: warning: @copydetails or @copydoc target 'pow(SimdFloat)' not found /<>/src/gromacs/ewald/pme.h:455: warning: argument 'flags' from the argument list of pme_gpu_try_finish_task has multiple @param documentation sections /<>/src/gromacs/ewald/pme_gpu.cpp:311: warning: argument 'flags' from the argument list of pme_gpu_try_finish_task has multiple @param documentation sections /<>/src/gromacs/fileio/warninp.h:107: warning: @copybrief or @copydoc target 'warning_error_and_exit(warninp_t, const char *, int, const char *, int);' not found /<>/src/gromacs/fileio/warninp.h:107: warning: @copydetails or @copydoc target 'warning_error_and_exit(warninp_t, const char *, int, const char *, int);' not found /<>/src/gromacs/fileio/warninp.h:107: warning: @copybrief or @copydoc target 'warning_error_and_exit(warninp_t, const char *, int, const char *, int);' not found /<>/src/gromacs/fileio/warninp.h:107: warning: @copydetails or @copydoc target 'warning_error_and_exit(warninp_t, const char *, int, const char *, int);' not found /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ido' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'iwork' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'rvec' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'howmny' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'select' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'd' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'z' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ldz' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'sigma' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ido' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'iwork' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'rvec' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'howmny' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'select' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'd' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'z' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ldz' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'sigma' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/nbnxm/pairlist.cpp:124: warning: argument 'ci' from the argument list of cjFromCi has multiple @param documentation sections /<>/src/gromacs/simd/simd_math.h:5044: warning: @copydetails or @copydoc target 'pow(SimdFloat)' not found cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /<>/build/documentation/docs/doxygen/doxygen-xml-timestamp.txt make[4]: Leaving directory '/<>/build/documentation' [ 98%] Built target doxygen-xml /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/doxygen /<>/build/documentation /<>/build/documentation/docs/doxygen /<>/build/documentation/docs/doxygen/CMakeFiles/doxygen-user.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/doxygen /<>/build/documentation /<>/build/documentation/docs/doxygen /<>/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake --color= Scanning dependencies of target doxygen-user make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build Scanning dependencies of target dep-graphs-dot make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /<>/build/documentation/docs/doxygen/depgraphs make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/doxygen && /usr/bin/python3 /<>/docs/doxygen/graphbuilder.py -S /<> -B /<>/build/documentation --ignore-cycles /<>/docs/doxygen/cycle-suppressions.txt -o /<>/build/documentation/docs/doxygen/depgraphs cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.8.16. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 36 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" Scanning source tree... Reading source files... Reading Doxygen XML files... Writing graphs... cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /<>/build/documentation/docs/doxygen/dep-graphs-dot-timestamp.txt make[4]: Leaving directory '/<>/build/documentation' [ 98%] Built target dep-graphs-dot /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/doxygen /<>/build/documentation /<>/build/documentation/docs/doxygen /<>/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake --color= make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/doxygen /<>/build/documentation /<>/build/documentation/docs/doxygen /<>/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake --color= Scanning dependencies of target doxygen-full make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build Scanning dependencies of target doxygen-lib make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /<>/build/documentation/docs/doxygen/depgraphs make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /<>/build/documentation/docs/doxygen/depgraphs cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.8.16. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... NOTE: You are using Doxygen version 1.8.16. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 36 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'MSCGEN_PATH' at line 36 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" /<>/build/documentation/docs/sphinx-input/how-to/special.rst:84: WARNING: undefined label: ff (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/definitions.rst:284: WARNING: undefined label: virial (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/details.rst:241: WARNING: undefined label: lj (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/details.rst:241: WARNING: undefined label: coul (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/details.rst:255: WARNING: undefined label: lj (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/details.rst:257: WARNING: undefined label: coul (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/introduction.rst:306: WARNING: undefined label: em (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies.rst:4: WARNING: undefined label: ff (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst:79: WARNING: undefined label: fecalc (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst:100: WARNING: undefined label: fecalc (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst:100: WARNING: undefined label: dgimplement (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/molecule-definition.rst:134: WARNING: undefined label: groupconcept (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst:63: WARNING: undefined label: virtualsites (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst:68: WARNING: undefined label: virtualsites (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/pdb2gmx-input-files.rst:56: WARNING: undefined label: defaultgroups (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/pdb2gmx-input-files.rst:151: WARNING: undefined label: charmmff (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:554: WARNING: undefined label: positionrestraint (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:558: WARNING: undefined label: dihedralrestraint (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:565: WARNING: equation not found: eqndphi /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:565: WARNING: equation not found: eqndihre /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:568: WARNING: equation not found: eqndihre /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:571: WARNING: equation not found: eqndihre /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:579: WARNING: undefined label: groupconcept (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:579: WARNING: undefined label: usinggroups (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:718: WARNING: undefined label: positionrestraint (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:726: WARNING: undefined label: fecalc (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:726: WARNING: undefined label: feia (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/reference-manual/topologies/topology-file-formats.rst:867: WARNING: undefined label: pull (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/user-guide/mdp-options.rst:1139: WARNING: undefined label: reference-manual-position-restraints (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/user-guide/mdp-options.rst:1151: WARNING: undefined label: reference-manual-position-restraints (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/user-guide/mdp-options.rst:2983: WARNING: undefined label: electric fields (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/user-guide/terminology.rst:72: WARNING: undefined label: pbc (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/user-guide/terminology.rst:135: WARNING: undefined label: temp-coupling (if the link has no caption the label must precede a section header) /<>/build/documentation/docs/sphinx-input/user-guide/terminology.rst:370: WARNING: undefined label: md (if the link has no caption the label must precede a section header) libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed make[4]: Leaving directory '/<>/build/documentation' [ 98%] Built target webpage-sphinx libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed The following warnings were produced by Doxygen: /<>/src/gromacs/math/vec.h:642: warning: unbalanced grouping commands /<>/src/gromacs/mdlib/settle.cpp:861: warning: Reached end of file while still inside a (nested) comment. Nesting level 1 (probable line reference: 399) /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:68: warning: unbalanced grouping commands /<>/src/gromacs/onlinehelp/helpwritercontext.cpp:259: warning: unbalanced grouping commands /<>/src/testutils/testasserts.cpp:183: warning: unbalanced grouping commands /<>/src/testutils/testasserts.h:679: warning: unbalanced grouping commands /<>/src/gromacs/utility/int64_to_int.h:58: warning: Member int64_to_int found in multiple @ingroup groups! The member will be put in group module_utility, and not in group group_libraryapi /<>/src/gromacs/utility/fatalerror.h:200: warning: Member gmx_call(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:201: warning: Member gmx_comm(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:202: warning: Member gmx_file(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:203: warning: Member gmx_impl(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:204: warning: Member gmx_incons(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:205: warning: Member gmx_input(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:206: warning: Member gmx_mem(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:207: warning: Member gmx_open(fn) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/int64_to_int.h:49: warning: Found unknown command '\file' /<>/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClProgram (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:134: warning: Member ClKernel (typedef) of namespace gmx is not documented. /<>/src/gromacs/math/vec.h:635: warning: Member norm2(T *v) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/arrayref.h:251: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/math/paddedvector.h:218: warning: Member allocator_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:219: warning: Member size_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:220: warning: Member reference (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:221: warning: Member const_reference (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:222: warning: Member storage_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:223: warning: Member pointer (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:224: warning: Member const_pointer (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:225: warning: Member iterator (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:226: warning: Member const_iterator (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:227: warning: Member difference_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:346: warning: Member data() const noexcept (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:348: warning: Member begin() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:349: warning: Member end() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:351: warning: Member cbegin() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:352: warning: Member cend() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:354: warning: Member begin() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:355: warning: Member end() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:357: warning: Member cbegin() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:358: warning: Member cend() const (function) of class gmx::PaddedVector is not documented. cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /<>/build/documentation/docs/doxygen/doxygen-user-timestamp.txt make[4]: Leaving directory '/<>/build/documentation' [ 98%] Built target doxygen-user The following warnings were produced by Doxygen: /<>/src/gromacs/math/vec.h:642: warning: unbalanced grouping commands /<>/src/gromacs/mdlib/settle.cpp:861: warning: Reached end of file while still inside a (nested) comment. Nesting level 1 (probable line reference: 399) /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:68: warning: unbalanced grouping commands /<>/src/gromacs/onlinehelp/helpwritercontext.cpp:259: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_simd_double.h:1626: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_simd_float.h:1514: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_util_double.h:945: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_util_float.h:987: warning: unbalanced grouping commands /<>/src/gromacs/simd/simd.h:820: warning: end of file while inside a group /<>/src/testutils/testasserts.cpp:183: warning: unbalanced grouping commands /<>/src/gromacs/compat/pointers.h:63: warning: Member Ensures(cond) (macro definition) of file pointers.h is not documented. /<>/src/gromacs/compat/pointers.h:179: warning: Member operator!=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() !=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:185: warning: Member operator<(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()< rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:191: warning: Member operator<=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()<=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:197: warning: Member operator>(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() > rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:203: warning: Member operator>=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() >=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/ewald/pme.h:171: warning: Member GMX_PME_SOLVE (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:172: warning: Member GMX_PME_CALC_F (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:173: warning: Member GMX_PME_CALC_ENER_VIR (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:175: warning: Member GMX_PME_CALC_POT (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:177: warning: Member GMX_PME_DO_ALL_F (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:455: warning: argument 'flags' from the argument list of pme_gpu_try_finish_task has multiple @param documentation sections /<>/src/gromacs/gpu_utils/gmxopencl.h:57: warning: Member CL_USE_DEPRECATED_OPENCL_2_0_APIS (macro definition) of file gmxopencl.h is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClProgram (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:134: warning: Member ClKernel (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:379: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:645: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_FLOAT (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:656: warning: Member GMX_SIMD4N_FLOAT_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:691: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_DOUBLE (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:702: warning: Member GMX_SIMD4N_DOUBLE_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:736: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_REAL (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:745: warning: Member GMX_SIMD4N_REAL_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:655: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:701: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:744: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:517: warning: Member load(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:523: warning: Member load(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:541: warning: Member loadU(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:547: warning: Member loadU(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:626: warning: Member load(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:631: warning: Member loadU(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:660: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:664: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:668: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:706: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:710: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:714: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. warning: Included by graph for 'arrayref.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'basedefinitions.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'classhelpers.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/gromacs/utility/fatalerror.h:200: warning: Member gmx_call(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:201: warning: Member gmx_comm(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:202: warning: Member gmx_file(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:203: warning: Member gmx_impl(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:204: warning: Member gmx_incons(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:205: warning: Member gmx_input(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:206: warning: Member gmx_mem(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:207: warning: Member gmx_open(fn) (macro definition) of file fatalerror.h is not documented. warning: Included by graph for 'real.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/gromacs/utility/strconvert.h:192: warning: Member toString(bool t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:196: warning: Member toString(int t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:200: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:204: warning: Member toString(float t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:208: warning: Member toString(double t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:212: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:379: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:655: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:701: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:744: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:517: warning: Member load(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:523: warning: Member load(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:541: warning: Member loadU(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:547: warning: Member loadU(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:626: warning: Member load(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:631: warning: Member loadU(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:660: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:664: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:668: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:706: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:710: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:714: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:645: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_FLOAT (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:656: warning: Member GMX_SIMD4N_FLOAT_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:691: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_DOUBLE (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:702: warning: Member GMX_SIMD4N_DOUBLE_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:736: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_REAL (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:745: warning: Member GMX_SIMD4N_REAL_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:451: warning: Member type (typedef) of class gmx::internal::SimdTraits< SimdFloat > is not documented. /<>/src/gromacs/simd/simd.h:453: warning: Member tag (typedef) of class gmx::internal::SimdTraits< SimdFloat > is not documented. /<>/src/gromacs/simd/simd.h:460: warning: Member type (typedef) of class gmx::internal::SimdTraits< SimdDouble > is not documented. /<>/src/gromacs/simd/simd.h:462: warning: Member tag (typedef) of class gmx::internal::SimdTraits< SimdDouble > is not documented. /<>/src/gromacs/simd/simd.h:469: warning: Member type (typedef) of class gmx::internal::SimdTraits< SimdFInt32 > is not documented. /<>/src/gromacs/simd/simd.h:471: warning: Member tag (typedef) of class gmx::internal::SimdTraits< SimdFInt32 > is not documented. /<>/src/gromacs/simd/simd.h:478: warning: Member type (typedef) of class gmx::internal::SimdTraits< SimdDInt32 > is not documented. /<>/src/gromacs/simd/simd.h:480: warning: Member tag (typedef) of class gmx::internal::SimdTraits< SimdDInt32 > is not documented. /<>/src/gromacs/simd/simd.h:487: warning: Member type (typedef) of class gmx::internal::SimdTraits< const T > is not documented. /<>/src/gromacs/simd/simd.h:489: warning: Member tag (typedef) of class gmx::internal::SimdTraits< const T > is not documented. /<>/src/gromacs/simd/simd.h:611: warning: Member type (typedef) of class gmx::internal::Simd4Traits< Simd4Float > is not documented. /<>/src/gromacs/simd/simd.h:619: warning: Member type (typedef) of class gmx::internal::Simd4Traits< Simd4Double > is not documented. /<>/src/gromacs/simd/simd.h:452: warning: Member width (variable) of class gmx::internal::SimdTraits< SimdFloat > is not documented. /<>/src/gromacs/simd/simd.h:461: warning: Member width (variable) of class gmx::internal::SimdTraits< SimdDouble > is not documented. /<>/src/gromacs/simd/simd.h:470: warning: Member width (variable) of class gmx::internal::SimdTraits< SimdFInt32 > is not documented. /<>/src/gromacs/simd/simd.h:479: warning: Member width (variable) of class gmx::internal::SimdTraits< SimdDInt32 > is not documented. /<>/src/gromacs/simd/simd.h:488: warning: Member width (variable) of class gmx::internal::SimdTraits< const T > is not documented. /<>/src/gromacs/simd/simd_math.h:5044: warning: @copydetails or @copydoc target 'pow(SimdFloat)' not found /<>/src/gromacs/utility/strconvert.h:192: warning: Member toString(bool t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:196: warning: Member toString(int t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:200: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:204: warning: Member toString(float t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:208: warning: Member toString(double t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:212: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:65: warning: Member aj() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:66: warning: Member ak() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:67: warning: Member al() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:68: warning: Member am() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:70: warning: Member c0() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:71: warning: Member c1() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:72: warning: Member c2() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:74: warning: Member interactionTypeName() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClProgram (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:134: warning: Member ClKernel (typedef) of namespace gmx is not documented. /<>/src/gromacs/math/vec.h:635: warning: Member norm2(T *v) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:192: warning: Member toString(bool t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:196: warning: Member toString(int t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:200: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:204: warning: Member toString(float t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:208: warning: Member toString(double t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:212: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:379: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:655: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:701: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:744: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:517: warning: Member load(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:523: warning: Member load(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:541: warning: Member loadU(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:547: warning: Member loadU(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:626: warning: Member load(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:631: warning: Member loadU(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:660: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:664: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:668: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:706: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:710: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:714: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/arrayref.h:251: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/enumerationhelpers.h:274: warning: Member const_iterator (typedef) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:275: warning: Member reverse_iterator (typedef) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:276: warning: Member const_reverse_iterator (typedef) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:298: warning: Member const_pointer (typedef) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:253: warning: Member operator[](const std::size_t index) const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:259: warning: Member operator[](const EnumType index) (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:264: warning: Member operator[](const EnumType index) const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:282: warning: Member end() (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:283: warning: Member begin() const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:284: warning: Member end() const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:290: warning: Member rend() (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:291: warning: Member rbegin() const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:292: warning: Member rend() const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:117: warning: Member iterator_category (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:118: warning: Member value_type (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:119: warning: Member difference_type (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:120: warning: Member pointer (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:121: warning: Member reference (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:158: warning: Member operator!=(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:162: warning: Member operator<(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:166: warning: Member operator>(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:170: warning: Member operator<=(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:174: warning: Member operator>=(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:210: warning: Member end() const (function) of class gmx::EnumerationWrapper is not documented. /<>/src/gromacs/utility/iserializer.h:78: warning: Member doUChar(unsigned char *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:79: warning: Member doChar(char *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:80: warning: Member doUShort(unsigned short *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:81: warning: Member doInt(int *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:82: warning: Member doInt32(int32_t *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:83: warning: Member doInt64(int64_t *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:84: warning: Member doFloat(float *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:85: warning: Member doDouble(double *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:86: warning: Member doReal(real *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:87: warning: Member doIvec(ivec *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:88: warning: Member doRvec(rvec *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:89: warning: Member doString(std::string *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:90: warning: Member doOpaque(char *data, std::size_t size)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:104: warning: Member doCharArray(char *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:111: warning: Member doUCharArray(unsigned char *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:118: warning: Member doUShortArray(unsigned short *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:125: warning: Member doIntArray(int *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:132: warning: Member doInt32Array(int32_t *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:139: warning: Member doInt64Array(int64_t *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:146: warning: Member doFloatArray(float *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:153: warning: Member doDoubleArray(double *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:160: warning: Member doRealArray(real *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:167: warning: Member doIvecArray(ivec *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:174: warning: Member doRvecArray(rvec *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:140: warning: Member ddrank_opt_choices[static_cast< int >(DdRankOrder::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:143: warning: Member dddlb_opt_choices[static_cast< int >(DlbOption::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:145: warning: Member thread_aff_opt_choices[static_cast< int >(ThreadAffinity::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:148: warning: Member nbpu_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:149: warning: Member pme_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:150: warning: Member pme_fft_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:151: warning: Member bonded_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:152: warning: Member update_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:153: warning: Member gpuIdsAvailable (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:154: warning: Member userGpuTaskAssignment (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:157: warning: Member imdOptions (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:159: warning: Member pa[48] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/runner.h:148: warning: Member operator=(Mdrunner &&handle) noexcept(BUGFREE_NOEXCEPT_STRING) (function) of class gmx::Mdrunner is not documented. /<>/src/gromacs/mdrun/runner.h:376: warning: Member operator=(MdrunnerBuilder &&builder) noexcept (function) of class gmx::MdrunnerBuilder is not documented. /<>/src/gromacs/math/paddedvector.h:218: warning: Member allocator_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:219: warning: Member size_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:220: warning: Member reference (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:221: warning: Member const_reference (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:222: warning: Member storage_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:223: warning: Member pointer (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:224: warning: Member const_pointer (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:225: warning: Member iterator (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:226: warning: Member const_iterator (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:227: warning: Member difference_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:346: warning: Member data() const noexcept (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:348: warning: Member begin() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:349: warning: Member end() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:351: warning: Member cbegin() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:352: warning: Member cend() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:354: warning: Member begin() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:355: warning: Member end() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:357: warning: Member cbegin() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:358: warning: Member cend() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/restraint/manager.h:90: warning: Member operator=(const RestraintManager &)=default (function) of class gmx::RestraintManager is not documented. /<>/src/gromacs/restraint/manager.h:91: warning: Member RestraintManager(RestraintManager &&) noexcept=default (function) of class gmx::RestraintManager is not documented. /<>/src/gromacs/restraint/manager.h:92: warning: Member operator=(RestraintManager &&) noexcept=default (function) of class gmx::RestraintManager is not documented. /<>/src/gromacs/restraint/restraintmdmodule.h:89: warning: argument 'restraint' from the argument list of gmx::RestraintMDModule::create has multiple @param documentation sections /<>/src/gromacs/compat/pointers.h:179: warning: Member operator!=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() !=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:185: warning: Member operator<(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()< rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:191: warning: Member operator<=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()<=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:197: warning: Member operator>(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() > rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:203: warning: Member operator>=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() >=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:117: warning: Member not_null(const not_null &other)=default (function) of class gmx::compat::not_null is not documented. /<>/src/gromacs/compat/pointers.h:118: warning: Member operator=(const not_null &other)=default (function) of class gmx::compat::not_null is not documented. /<>/src/gromacs/compat/pointers.h:129: warning: Member operator T() const (function) of class gmx::compat::not_null is not documented. /<>/src/gromacs/compat/pointers.h:130: warning: Member operator->() const (function) of class gmx::compat::not_null is not documented. cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /<>/build/documentation/docs/doxygen/doxygen-lib-timestamp.txt make[4]: Leaving directory '/<>/build/documentation' [ 98%] Built target doxygen-lib The following warnings were produced by Doxygen: /<>/src/gromacs/math/vec.h:642: warning: unbalanced grouping commands /<>/src/gromacs/mdlib/settle.cpp:861: warning: Reached end of file while still inside a (nested) comment. Nesting level 1 (probable line reference: 399) /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:68: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_simd_double.h:1626: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_simd_float.h:1514: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_util_double.h:945: warning: unbalanced grouping commands /<>/src/gromacs/simd/impl_reference/impl_reference_util_float.h:987: warning: unbalanced grouping commands /<>/src/gromacs/simd/simd.h:820: warning: end of file while inside a group /<>/src/gromacs/simd/tests/simd_math.cpp:1458: warning: unbalanced grouping commands warning: Included by graph for 'gmxpre.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/gromacs/compat/pointers.h:63: warning: Member Ensures(cond) (macro definition) of file pointers.h is not documented. /<>/src/gromacs/compat/pointers.h:179: warning: Member operator!=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() !=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:185: warning: Member operator<(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()< rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:191: warning: Member operator<=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()<=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:197: warning: Member operator>(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() > rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:203: warning: Member operator>=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() >=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/ewald/pme.h:171: warning: Member GMX_PME_SOLVE (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:172: warning: Member GMX_PME_CALC_F (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:173: warning: Member GMX_PME_CALC_ENER_VIR (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:175: warning: Member GMX_PME_CALC_POT (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:177: warning: Member GMX_PME_DO_ALL_F (macro definition) of file pme.h is not documented. /<>/src/gromacs/ewald/pme.h:455: warning: argument 'flags' from the argument list of pme_gpu_try_finish_task has multiple @param documentation sections /<>/src/gromacs/ewald/pme_gpu.cpp:311: warning: argument 'flags' from the argument list of pme_gpu_try_finish_task has multiple @param documentation sections /<>/src/gromacs/ewald/pme_internal.h:76: warning: Member PME_GRID_C6A (macro definition) of file pme_internal.h is not documented. /<>/src/gromacs/ewald/pme_internal.h:82: warning: Member DO_Q_AND_LJ (macro definition) of file pme_internal.h is not documented. /<>/src/gromacs/ewald/pme_internal.h:83: warning: Member DO_Q_AND_LJ_LB (macro definition) of file pme_internal.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:75: warning: Member PP_PME_CHARGEB (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:76: warning: Member PP_PME_SQRTC6 (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:77: warning: Member PP_PME_SQRTC6B (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:78: warning: Member PP_PME_SIGMA (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:79: warning: Member PP_PME_SIGMAB (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:80: warning: Member PP_PME_COORD (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:81: warning: Member PP_PME_ENER_VIR (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:82: warning: Member PP_PME_FINISH (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:83: warning: Member PP_PME_SWITCHGRID (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:84: warning: Member PP_PME_RESETCOUNTERS (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:85: warning: Member PP_PME_GPUCOMMS (macro definition) of file pme_pp_communication.h is not documented. /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp:72: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp:75: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp:76: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /<>/src/gromacs/gpu_utils/clfftinitializer.cpp:70: warning: Member g_clfftMutex (variable) of namespace gmx::anonymous_namespace{clfftinitializer.cpp} is not documented. /<>/src/gromacs/gpu_utils/gmxopencl.h:57: warning: Member CL_USE_DEPRECATED_OPENCL_2_0_APIS (macro definition) of file gmxopencl.h is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClProgram (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:134: warning: Member ClKernel (typedef) of namespace gmx is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:99: warning: Member bmat (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:100: warning: Member n (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:101: warning: Member which (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:102: warning: Member nev (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:103: warning: Member tol (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:104: warning: Member resid (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:105: warning: Member ncv (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:106: warning: Member v (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:107: warning: Member ldv (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:108: warning: Member iparam (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:109: warning: Member ipntr (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:110: warning: Member workd (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:111: warning: Member iwork (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:112: warning: Member workl (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:113: warning: Member lworkl (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:114: warning: Member info (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:156: warning: Member howmny (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:157: warning: Member select (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:158: warning: Member d (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:159: warning: Member z (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:160: warning: Member ldz (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:161: warning: Member sigma (variable) of file gmx_arpack.h is not documented. /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ido' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'iwork' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:54: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(dsaupd, DSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'rvec' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'howmny' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'select' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'd' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'z' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ldz' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'sigma' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:117: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(dseupd, DSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ido' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'iwork' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:179: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(ssaupd, SSAUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'rvec' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'howmny' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'select' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'd' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'z' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ldz' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'sigma' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'bmat' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'n' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'which' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'nev' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'tol' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'resid' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ncv' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'v' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ldv' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'iparam' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'ipntr' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'workd' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'workl' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'lworkl' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/linearalgebra/gmx_arpack.h:242: warning: argument 'info' of command @param is not found in the argument list of F77_FUNC(sseupd, SSEUPD) /<>/src/gromacs/mdlib/energyoutput.cpp:91: warning: Member boxs_nm (variable) of file energyoutput.cpp is not documented. /<>/src/gromacs/mdlib/energyoutput.cpp:93: warning: Member tricl_boxs_nm (variable) of file energyoutput.cpp is not documented. /<>/src/gromacs/mdlib/energyoutput.cpp:96: warning: Member vol_nm[] (variable) of file energyoutput.cpp is not documented. /<>/src/gromacs/mdlib/energyoutput.cpp:98: warning: Member dens_nm[] (variable) of file energyoutput.cpp is not documented. /<>/src/gromacs/mdlib/energyoutput.cpp:100: warning: Member pv_nm[] (variable) of file energyoutput.cpp is not documented. /<>/src/gromacs/mdlib/energyoutput.cpp:102: warning: Member enthalpy_nm[] (variable) of file energyoutput.cpp is not documented. /<>/src/gromacs/mdlib/energyoutput.cpp:104: warning: Member boxvel_nm (variable) of file energyoutput.cpp is not documented. warning: Include graph for 'md.cpp' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/programs/mdrun/tests/minimize.cpp:169: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /<>/src/programs/mdrun/tests/minimize.cpp:171: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /<>/src/programs/mdrun/tests/minimize.cpp:173: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. warning: Include graph for 'runner.cpp' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl.cpp:98: warning: Member c_clSize (variable) of namespace Nbnxm is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_consts.h:46: warning: Member GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY_DEFAULT (macro definition) of file nbnxm_ocl_consts.h is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_consts.h:48: warning: Member GMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY (macro definition) of file nbnxm_ocl_consts.h is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_data_mgmt.cpp:89: warning: Member CL_CONTEXT_DIAGNOSTICS_LEVEL_GOOD_INTEL (macro definition) of file nbnxm_ocl_data_mgmt.cpp is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_data_mgmt.cpp:90: warning: Member CL_CONTEXT_DIAGNOSTICS_LEVEL_BAD_INTEL (macro definition) of file nbnxm_ocl_data_mgmt.cpp is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_data_mgmt.cpp:91: warning: Member CL_CONTEXT_DIAGNOSTICS_LEVEL_NEUTRAL_INTEL (macro definition) of file nbnxm_ocl_data_mgmt.cpp is not documented. /<>/src/gromacs/simd/simd.h:379: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:645: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_FLOAT (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:656: warning: Member GMX_SIMD4N_FLOAT_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:691: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_DOUBLE (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:702: warning: Member GMX_SIMD4N_DOUBLE_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:736: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_REAL (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:745: warning: Member GMX_SIMD4N_REAL_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:655: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:701: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:744: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:517: warning: Member load(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:523: warning: Member load(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:541: warning: Member loadU(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:547: warning: Member loadU(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:626: warning: Member load(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:631: warning: Member loadU(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:660: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:664: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:668: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:706: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:710: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:714: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/taskassignment/resourcedivision.cpp:116: warning: Member nthreads_omp_faster_Nehalem (variable) of file resourcedivision.cpp is not documented. /<>/src/gromacs/taskassignment/resourcedivision.cpp:117: warning: Member nthreads_omp_faster_Intel_AVX (variable) of file resourcedivision.cpp is not documented. /<>/src/gromacs/taskassignment/resourcedivision.cpp:118: warning: Member nthreads_omp_faster_AMD_Ryzen (variable) of file resourcedivision.cpp is not documented. /<>/src/gromacs/taskassignment/resourcedivision.cpp:125: warning: Member nthreads_omp_faster_gpu_fac (variable) of file resourcedivision.cpp is not documented. /<>/src/gromacs/taskassignment/resourcedivision.cpp:135: warning: Member nthreads_omp_mpi_ok_max (variable) of file resourcedivision.cpp is not documented. /<>/src/gromacs/taskassignment/resourcedivision.cpp:136: warning: Member nthreads_omp_mpi_ok_min_cpu (variable) of file resourcedivision.cpp is not documented. /<>/src/gromacs/taskassignment/resourcedivision.cpp:137: warning: Member nthreads_omp_mpi_ok_min_gpu (variable) of file resourcedivision.cpp is not documented. /<>/src/gromacs/taskassignment/resourcedivision.cpp:138: warning: Member nthreads_omp_mpi_target_max (variable) of file resourcedivision.cpp is not documented. warning: Included by graph for 'arrayref.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'basedefinitions.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'classhelpers.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'exceptions.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'fatalerror.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/gromacs/utility/fatalerror.h:200: warning: Member gmx_call(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:201: warning: Member gmx_comm(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:202: warning: Member gmx_file(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:203: warning: Member gmx_impl(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:204: warning: Member gmx_incons(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:205: warning: Member gmx_input(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:206: warning: Member gmx_mem(msg) (macro definition) of file fatalerror.h is not documented. /<>/src/gromacs/utility/fatalerror.h:207: warning: Member gmx_open(fn) (macro definition) of file fatalerror.h is not documented. warning: Included by graph for 'gmxassert.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:69: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:75: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:78: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. warning: Included by graph for 'real.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. warning: Included by graph for 'smalloc.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/gromacs/utility/strconvert.h:192: warning: Member toString(bool t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:196: warning: Member toString(int t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:200: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:204: warning: Member toString(float t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:208: warning: Member toString(double t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:212: warning: Member toString(std::string t) (function) of namespace gmx is not documented. warning: Included by graph for 'stringutil.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/programs/mdrun/tests/normalmodes.cpp:149: warning: Member integratorsToTest_g (variable) of namespace gmx::test::anonymous_namespace{normalmodes.cpp} is not documented. /<>/src/programs/mdrun/tests/simple_mdrun.cpp:176: warning: Member md_g (variable) of namespace gmx::test::anonymous_namespace{simple_mdrun.cpp} is not documented. warning: Included by graph for 'refdata.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/testutils/refdata_xml.cpp:95: warning: Member getCDataChildNode(XMLNodePtr node) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:105: warning: Member hasCDataContent(XMLNodePtr node) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:341: warning: Member createElementAndContents(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:254: warning: Member setIdAttribute(XMLElementPtr element, const std::string &id) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:262: warning: Member createElement(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:270: warning: Member createChildElements(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:312: warning: Member createElementContents(XMLElementPtr element, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:347: warning: Member createRootElement(XMLDocumentPtr document) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. warning: Included by graph for 'testasserts.h' not generated, too many nodes. Consider increasing DOT_GRAPH_MAX_NODES. /<>/src/gromacs/simd/simd.h:379: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:655: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:701: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:744: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:517: warning: Member load(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:523: warning: Member load(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:541: warning: Member loadU(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:547: warning: Member loadU(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:626: warning: Member load(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:631: warning: Member loadU(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:660: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:664: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:668: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:706: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:710: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:714: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:645: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_FLOAT (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:656: warning: Member GMX_SIMD4N_FLOAT_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:691: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_DOUBLE (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:702: warning: Member GMX_SIMD4N_DOUBLE_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:736: warning: Member GMX_SIMD_HAVE_4NSIMD_UTIL_REAL (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:745: warning: Member GMX_SIMD4N_REAL_WIDTH (macro definition) of group module_simd is not documented. /<>/src/gromacs/simd/simd.h:451: warning: Member type (typedef) of class gmx::internal::SimdTraits< SimdFloat > is not documented. /<>/src/gromacs/simd/simd.h:453: warning: Member tag (typedef) of class gmx::internal::SimdTraits< SimdFloat > is not documented. /<>/src/gromacs/simd/simd.h:460: warning: Member type (typedef) of class gmx::internal::SimdTraits< SimdDouble > is not documented. /<>/src/gromacs/simd/simd.h:462: warning: Member tag (typedef) of class gmx::internal::SimdTraits< SimdDouble > is not documented. /<>/src/gromacs/simd/simd.h:469: warning: Member type (typedef) of class gmx::internal::SimdTraits< SimdFInt32 > is not documented. /<>/src/gromacs/simd/simd.h:471: warning: Member tag (typedef) of class gmx::internal::SimdTraits< SimdFInt32 > is not documented. /<>/src/gromacs/simd/simd.h:478: warning: Member type (typedef) of class gmx::internal::SimdTraits< SimdDInt32 > is not documented. /<>/src/gromacs/simd/simd.h:480: warning: Member tag (typedef) of class gmx::internal::SimdTraits< SimdDInt32 > is not documented. /<>/src/gromacs/simd/simd.h:487: warning: Member type (typedef) of class gmx::internal::SimdTraits< const T > is not documented. /<>/src/gromacs/simd/simd.h:489: warning: Member tag (typedef) of class gmx::internal::SimdTraits< const T > is not documented. /<>/src/gromacs/simd/simd.h:611: warning: Member type (typedef) of class gmx::internal::Simd4Traits< Simd4Float > is not documented. /<>/src/gromacs/simd/simd.h:619: warning: Member type (typedef) of class gmx::internal::Simd4Traits< Simd4Double > is not documented. /<>/src/gromacs/simd/simd.h:452: warning: Member width (variable) of class gmx::internal::SimdTraits< SimdFloat > is not documented. /<>/src/gromacs/simd/simd.h:461: warning: Member width (variable) of class gmx::internal::SimdTraits< SimdDouble > is not documented. /<>/src/gromacs/simd/simd.h:470: warning: Member width (variable) of class gmx::internal::SimdTraits< SimdFInt32 > is not documented. /<>/src/gromacs/simd/simd.h:479: warning: Member width (variable) of class gmx::internal::SimdTraits< SimdDInt32 > is not documented. /<>/src/gromacs/simd/simd.h:488: warning: Member width (variable) of class gmx::internal::SimdTraits< const T > is not documented. /<>/src/gromacs/simd/simd_math.h:5044: warning: @copydetails or @copydoc target 'pow(SimdFloat)' not found /<>/src/gromacs/utility/strconvert.h:192: warning: Member toString(bool t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:196: warning: Member toString(int t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:200: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:204: warning: Member toString(float t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:208: warning: Member toString(double t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:212: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:284: warning: Member kernel_noener_noprune_ptr[eelOclNR][evdwOclNR] (variable) of class gmx_nbnxn_ocl_t is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:285: warning: Member kernel_ener_noprune_ptr[eelOclNR][evdwOclNR] (variable) of class gmx_nbnxn_ocl_t is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:286: warning: Member kernel_noener_prune_ptr[eelOclNR][evdwOclNR] (variable) of class gmx_nbnxn_ocl_t is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:287: warning: Member kernel_ener_prune_ptr[eelOclNR][evdwOclNR] (variable) of class gmx_nbnxn_ocl_t is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:295: warning: Member kernel_memset_f (variable) of class gmx_nbnxn_ocl_t is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:296: warning: Member kernel_memset_f2 (variable) of class gmx_nbnxn_ocl_t is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:297: warning: Member kernel_memset_f3 (variable) of class gmx_nbnxn_ocl_t is not documented. /<>/src/gromacs/nbnxm/opencl/nbnxm_ocl_types.h:298: warning: Member kernel_zero_e_fshift (variable) of class gmx_nbnxn_ocl_t is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:116: warning: Member ewaldcoeff_q (variable) of class gmx_pme_comm_n_box_t is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:117: warning: Member ewaldcoeff_lj (variable) of class gmx_pme_comm_n_box_t is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:132: warning: Member vir_lj (variable) of class gmx_pme_comm_vir_ene_t is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:133: warning: Member energy_q (variable) of class gmx_pme_comm_vir_ene_t is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:134: warning: Member energy_lj (variable) of class gmx_pme_comm_vir_ene_t is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:135: warning: Member dvdlambda_q (variable) of class gmx_pme_comm_vir_ene_t is not documented. /<>/src/gromacs/ewald/pme_pp_communication.h:136: warning: Member dvdlambda_lj (variable) of class gmx_pme_comm_vir_ene_t is not documented. /<>/src/gromacs/ewald/pme_only.cpp:115: warning: Member chargeB (variable) of class gmx_pme_pp is not documented. /<>/src/gromacs/ewald/pme_only.cpp:116: warning: Member sqrt_c6A (variable) of class gmx_pme_pp is not documented. /<>/src/gromacs/ewald/pme_only.cpp:117: warning: Member sqrt_c6B (variable) of class gmx_pme_pp is not documented. /<>/src/gromacs/ewald/pme_only.cpp:118: warning: Member sigmaA (variable) of class gmx_pme_pp is not documented. /<>/src/gromacs/ewald/pme_only.cpp:119: warning: Member sigmaB (variable) of class gmx_pme_pp is not documented. /<>/src/gromacs/ewald/pme_only.cpp:126: warning: Member stat (variable) of class gmx_pme_pp is not documented. /<>/src/gromacs/mdrun/replicaexchange.cpp:143: warning: Member cyclic (variable) of class gmx_repl_ex is not documented. /<>/src/gromacs/mdrun/replicaexchange.cpp:144: warning: Member order (variable) of class gmx_repl_ex is not documented. /<>/src/gromacs/mdrun/replicaexchange.cpp:145: warning: Member tmpswap (variable) of class gmx_repl_ex is not documented. /<>/src/gromacs/mdrun/replicaexchange.cpp:146: warning: Member incycle (variable) of class gmx_repl_ex is not documented. /<>/src/gromacs/mdrun/replicaexchange.cpp:147: warning: Member bEx (variable) of class gmx_repl_ex is not documented. /<>/src/gromacs/mdrun/replicaexchange.cpp:153: warning: Member Epot (variable) of class gmx_repl_ex is not documented. /<>/src/gromacs/mdrun/replicaexchange.cpp:154: warning: Member beta (variable) of class gmx_repl_ex is not documented. /<>/src/gromacs/mdrun/replicaexchange.cpp:155: warning: Member Vol (variable) of class gmx_repl_ex is not documented. /<>/src/gromacs/mdrun/replicaexchange.cpp:156: warning: Member de (variable) of class gmx_repl_ex is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:65: warning: Member aj() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:66: warning: Member ak() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:67: warning: Member al() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:68: warning: Member am() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:70: warning: Member c0() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:71: warning: Member c1() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:72: warning: Member c2() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/gmxpreprocess/grompp_impl.h:74: warning: Member interactionTypeName() const (function) of class InteractionOfType is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:111: warning: Member splineKernel (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:112: warning: Member splineKernelThPerAtom4 (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:113: warning: Member spreadKernel (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:114: warning: Member spreadKernelThPerAtom4 (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:115: warning: Member splineAndSpreadKernel (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:116: warning: Member splineAndSpreadKernelThPerAtom4 (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:117: warning: Member splineAndSpreadKernelWriteSplines (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:118: warning: Member splineAndSpreadKernelWriteSplinesThPerAtom4 (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:129: warning: Member gatherReduceWithInputKernel (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:130: warning: Member gatherReduceWithInputKernelThPerAtom4 (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:131: warning: Member gatherKernel (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:132: warning: Member gatherKernelThPerAtom4 (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:133: warning: Member gatherReduceWithInputKernelReadSplines (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:134: warning: Member gatherReduceWithInputKernelReadSplinesThPerAtom4 (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:135: warning: Member gatherKernelReadSplines (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:136: warning: Member gatherKernelReadSplinesThPerAtom4 (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:145: warning: Member solveYZXKernel (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:146: warning: Member solveXYZKernel (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:147: warning: Member solveYZXEnergyKernel (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/ewald/pme_gpu_program_impl.h:148: warning: Member solveXYZEnergyKernel (variable) of class PmeGpuProgramImpl is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:168: warning: Member nSkip (variable) of class t_UmbrellaHeader is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:169: warning: Member Reference[256] (variable) of class t_UmbrellaHeader is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:170: warning: Member nPull (variable) of class t_UmbrellaHeader is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:171: warning: Member nDim (variable) of class t_UmbrellaHeader is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:172: warning: Member Dims (variable) of class t_UmbrellaHeader is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:173: warning: Member PullName[4][256] (variable) of class t_UmbrellaHeader is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:174: warning: Member UmbPos[4][3] (variable) of class t_UmbrellaHeader is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:175: warning: Member UmbCons[4][3] (variable) of class t_UmbrellaHeader is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:232: warning: Member fnTpr (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:232: warning: Member fnPullf (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:232: warning: Member fnCoordSel (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:233: warning: Member fnPdo (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:234: warning: Member bTpr (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:234: warning: Member bPullf (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:234: warning: Member bPdo (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:235: warning: Member tmin (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:235: warning: Member tmax (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:247: warning: Member min (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:247: warning: Member max (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:247: warning: Member dz (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:248: warning: Member Temperature (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:264: warning: Member bBoundsOnly (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:275: warning: Member bTauIntGiven (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:286: warning: Member bHistEq (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:312: warning: Member bsMethod (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:315: warning: Member tauBootStrap (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:319: warning: Member histBootStrapBlockLength (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:325: warning: Member bs_verbose (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:331: warning: Member bTab (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:332: warning: Member tabX (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:332: warning: Member tabY (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:332: warning: Member tabMin (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:332: warning: Member tabMax (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:332: warning: Member tabDz (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxana/gmx_wham.cpp:333: warning: Member tabNbins (variable) of class t_UmbrellaOptions is not documented. /<>/src/gromacs/gmxpreprocess/vsite_parm.cpp:89: warning: Member aj() const (function) of class VsiteBondedInteraction is not documented. /<>/src/gromacs/gmxpreprocess/vsite_parm.cpp:90: warning: Member ak() const (function) of class VsiteBondedInteraction is not documented. /<>/src/gromacs/gmxpreprocess/vsite_parm.cpp:91: warning: Member al() const (function) of class VsiteBondedInteraction is not documented. /<>/src/gromacs/gmxpreprocess/vsite_parm.cpp:93: warning: Member parameterValue() const (function) of class VsiteBondedInteraction is not documented. /<>/src/gromacs/options/abstractoptionstorage.h:145: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/abstractoptionstorage.h:145: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/abstractoptionstorage.h:145: warning: @copydetails or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/selection/tests/indexutil.cpp:92: warning: Member setGroup(const int(&atoms)[count]) (function) of class anonymous_namespace{indexutil.cpp}::IndexBlockTest is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:132: warning: Member ClCommandQueue (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:133: warning: Member ClProgram (typedef) of namespace gmx is not documented. /<>/src/gromacs/gpu_utils/oclraii.h:134: warning: Member ClKernel (typedef) of namespace gmx is not documented. /<>/src/gromacs/math/vec.h:635: warning: Member norm2(T *v) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:192: warning: Member toString(bool t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:196: warning: Member toString(int t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:200: warning: Member toString(int64_t t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:204: warning: Member toString(float t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:208: warning: Member toString(double t) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/strconvert.h:212: warning: Member toString(std::string t) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:379: warning: Member c_simdBestPairAlignment (variable) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:655: warning: Member Simd4NFloat (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:701: warning: Member Simd4NDouble (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:744: warning: Member Simd4NReal (typedef) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:517: warning: Member load(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:523: warning: Member load(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:541: warning: Member loadU(const std::enable_if_t< std::is_arithmetic< T >::value, T > *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:547: warning: Member loadU(const AlignedArray< typename internal::SimdTraits< T >::type, N > &m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:626: warning: Member load(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:631: warning: Member loadU(const typename internal::Simd4Traits< T >::type *m) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:660: warning: Member loadUNDuplicate4(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:664: warning: Member load4DuplicateN(const float *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:668: warning: Member loadU4NOffset(const float *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:706: warning: Member loadUNDuplicate4(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:710: warning: Member load4DuplicateN(const double *f) (function) of namespace gmx is not documented. /<>/src/gromacs/simd/simd.h:714: warning: Member loadU4NOffset(const double *f, int) (function) of namespace gmx is not documented. /<>/src/gromacs/utility/arrayref.h:251: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:251: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copybrief or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/utility/arrayref.h:259: warning: @copydetails or @copydoc target 'ArrayRef::fromArray()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:325: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< bool > is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/math/densityfittingforce.cpp:67: warning: @copybrief or @copydoc target 'DensityFittingForce::evaluateForce(const DensitySpreadKernelParameters::PositionAndAmplitude & localParameters, basic_mdspan densityDerivative)' not found /<>/src/gromacs/math/densityfittingforce.cpp:67: warning: @copybrief or @copydoc target 'DensityFittingForce::evaluateForce(const DensitySpreadKernelParameters::PositionAndAmplitude & localParameters, basic_mdspan densityDerivative)' not found /<>/src/gromacs/math/densityfittingforce.cpp:67: warning: @copydetails or @copydoc target 'DensityFittingForce::evaluateForce(const DensitySpreadKernelParameters::PositionAndAmplitude & localParameters, basic_mdspan densityDerivative)' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:325: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< double > is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/utility/enumerationhelpers.h:274: warning: Member const_iterator (typedef) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:275: warning: Member reverse_iterator (typedef) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:276: warning: Member const_reverse_iterator (typedef) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:298: warning: Member const_pointer (typedef) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:253: warning: Member operator[](const std::size_t index) const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:259: warning: Member operator[](const EnumType index) (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:264: warning: Member operator[](const EnumType index) const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:282: warning: Member end() (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:283: warning: Member begin() const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:284: warning: Member end() const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:290: warning: Member rend() (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:291: warning: Member rbegin() const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:292: warning: Member rend() const (function) of class gmx::EnumerationArray is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:117: warning: Member iterator_category (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:118: warning: Member value_type (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:119: warning: Member difference_type (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:120: warning: Member pointer (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:121: warning: Member reference (typedef) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:158: warning: Member operator!=(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:162: warning: Member operator<(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:166: warning: Member operator>(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:170: warning: Member operator<=(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:174: warning: Member operator>=(const EnumerationIterator other) const noexcept (function) of class gmx::EnumerationIterator is not documented. /<>/src/gromacs/utility/enumerationhelpers.h:210: warning: Member end() const (function) of class gmx::EnumerationWrapper is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:325: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< int > is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/utility/iserializer.h:118: warning: Member doUShortArray(unsigned short *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:125: warning: Member doIntArray(int *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:132: warning: Member doInt32Array(int32_t *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:139: warning: Member doInt64Array(int64_t *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:146: warning: Member doFloatArray(float *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:153: warning: Member doDoubleArray(double *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:160: warning: Member doRealArray(real *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:167: warning: Member doIvecArray(ivec *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:325: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< std::string > is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:325: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< float > is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:325: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< int64_t > is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:325: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< int > is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/utility/iserializer.h:78: warning: Member doUChar(unsigned char *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:79: warning: Member doChar(char *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:80: warning: Member doUShort(unsigned short *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:81: warning: Member doInt(int *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:82: warning: Member doInt32(int32_t *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:83: warning: Member doInt64(int64_t *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:84: warning: Member doFloat(float *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:85: warning: Member doDouble(double *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:86: warning: Member doReal(real *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:87: warning: Member doIvec(ivec *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:88: warning: Member doRvec(rvec *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:89: warning: Member doString(std::string *value)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:90: warning: Member doOpaque(char *data, std::size_t size)=0 (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:104: warning: Member doCharArray(char *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:111: warning: Member doUCharArray(unsigned char *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:118: warning: Member doUShortArray(unsigned short *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:125: warning: Member doIntArray(int *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:132: warning: Member doInt32Array(int32_t *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:139: warning: Member doInt64Array(int64_t *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:146: warning: Member doFloatArray(float *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:153: warning: Member doDoubleArray(double *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:160: warning: Member doRealArray(real *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:167: warning: Member doIvecArray(ivec *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/utility/iserializer.h:174: warning: Member doRvecArray(rvec *values, int elements) (function) of class gmx::ISerializer is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:140: warning: Member ddrank_opt_choices[static_cast< int >(DdRankOrder::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:143: warning: Member dddlb_opt_choices[static_cast< int >(DlbOption::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:145: warning: Member thread_aff_opt_choices[static_cast< int >(ThreadAffinity::Count)+1] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:148: warning: Member nbpu_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:149: warning: Member pme_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:150: warning: Member pme_fft_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:151: warning: Member bonded_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:152: warning: Member update_opt_choices[5] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:153: warning: Member gpuIdsAvailable (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:154: warning: Member userGpuTaskAssignment (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:157: warning: Member imdOptions (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdrun/legacymdrunoptions.h:159: warning: Member pa[48] (variable) of class gmx::LegacyMdrunOptions is not documented. /<>/src/gromacs/mdlib/lincs.cpp:204: warning: Member tmpncc (variable) of class gmx::Lincs is not documented. /<>/src/gromacs/mdlib/lincs.cpp:205: warning: Member tmp1 (variable) of class gmx::Lincs is not documented. /<>/src/gromacs/mdlib/lincs.cpp:206: warning: Member tmp2 (variable) of class gmx::Lincs is not documented. /<>/src/gromacs/mdlib/lincs.cpp:207: warning: Member tmp3 (variable) of class gmx::Lincs is not documented. /<>/src/gromacs/mdlib/lincs.cpp:208: warning: Member tmp4 (variable) of class gmx::Lincs is not documented. /<>/src/gromacs/mdrun/runner.h:148: warning: Member operator=(Mdrunner &&handle) noexcept(BUGFREE_NOEXCEPT_STRING) (function) of class gmx::Mdrunner is not documented. /<>/src/gromacs/mdrun/runner.h:376: warning: Member operator=(MdrunnerBuilder &&builder) noexcept (function) of class gmx::MdrunnerBuilder is not documented. /<>/src/gromacs/math/paddedvector.h:218: warning: Member allocator_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:219: warning: Member size_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:220: warning: Member reference (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:221: warning: Member const_reference (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:222: warning: Member storage_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:223: warning: Member pointer (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:224: warning: Member const_pointer (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:225: warning: Member iterator (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:226: warning: Member const_iterator (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:227: warning: Member difference_type (typedef) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:346: warning: Member data() const noexcept (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:348: warning: Member begin() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:349: warning: Member end() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:351: warning: Member cbegin() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:352: warning: Member cend() (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:354: warning: Member begin() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:355: warning: Member end() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:357: warning: Member cbegin() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/math/paddedvector.h:358: warning: Member cend() const (function) of class gmx::PaddedVector is not documented. /<>/src/gromacs/restraint/manager.h:90: warning: Member operator=(const RestraintManager &)=default (function) of class gmx::RestraintManager is not documented. /<>/src/gromacs/restraint/manager.h:91: warning: Member RestraintManager(RestraintManager &&) noexcept=default (function) of class gmx::RestraintManager is not documented. /<>/src/gromacs/restraint/manager.h:92: warning: Member operator=(RestraintManager &&) noexcept=default (function) of class gmx::RestraintManager is not documented. /<>/src/gromacs/restraint/restraintmdmodule.h:89: warning: argument 'restraint' from the argument list of gmx::RestraintMDModule::create has multiple @param documentation sections /<>/src/gromacs/restraint/restraintmdmodule_impl.h:288: warning: Member operator=(RestraintMDModuleImpl &&) noexcept=default (function) of class gmx::RestraintMDModuleImpl is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/selection/symrec.h:151: warning: Member iterator_category (typedef) of class gmx::SelectionParserSymbolIterator is not documented. /<>/src/gromacs/selection/symrec.h:152: warning: Member value_type (typedef) of class gmx::SelectionParserSymbolIterator is not documented. /<>/src/gromacs/selection/symrec.h:153: warning: Member difference_type (typedef) of class gmx::SelectionParserSymbolIterator is not documented. /<>/src/gromacs/selection/symrec.h:154: warning: Member pointer (typedef) of class gmx::SelectionParserSymbolIterator is not documented. /<>/src/gromacs/selection/symrec.h:155: warning: Member reference (typedef) of class gmx::SelectionParserSymbolIterator is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:105: warning: @copybrief or @copydoc target 'OptionInfo::defaultValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found :1: warning: @copybrief or @copydoc target 'OptionInfo::normalizeValues()' not found /<>/src/gromacs/options/optionstoragetemplate.h:325: warning: Member normalizeValues(const std::vector< Any > &values) const override (function) of class OptionStorageTemplateSimple< std::string > is not documented. /<>/src/gromacs/options/optionstoragetemplate.h:107: warning: @copybrief or @copydoc target 'OptionInfo::defaultValuesAsStrings()' not found /<>/src/gromacs/gpu_utils/clfftinitializer.cpp:70: warning: Member g_clfftMutex (variable) of namespace gmx::anonymous_namespace{clfftinitializer.cpp} is not documented. /<>/src/gromacs/applied_forces/electricfield.cpp:170: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /<>/src/gromacs/applied_forces/electricfield.cpp:170: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /<>/src/gromacs/applied_forces/electricfield.cpp:170: warning: @copydetails or @copydoc target 'IForceProvider::calculateForces()' not found /<>/src/gromacs/compat/pointers.h:179: warning: Member operator!=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() !=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:185: warning: Member operator<(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()< rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:191: warning: Member operator<=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get()<=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:197: warning: Member operator>(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() > rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:203: warning: Member operator>=(const not_null< T > &lhs, const not_null< U > &rhs) -> decltype(lhs.get() >=rhs.get()) (function) of namespace gmx::compat is not documented. /<>/src/gromacs/compat/pointers.h:117: warning: Member not_null(const not_null &other)=default (function) of class gmx::compat::not_null is not documented. /<>/src/gromacs/compat/pointers.h:118: warning: Member operator=(const not_null &other)=default (function) of class gmx::compat::not_null is not documented. /<>/src/gromacs/compat/pointers.h:129: warning: Member operator T() const (function) of class gmx::compat::not_null is not documented. /<>/src/gromacs/compat/pointers.h:130: warning: Member operator->() const (function) of class gmx::compat::not_null is not documented. /<>/src/gromacs/simd/simd_memory.h:207: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/gromacs/simd/simd_memory.h:207: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/gromacs/simd/simd_memory.h:207: warning: @copydetails or @copydoc target 'ArrayRef::ArrayRef(U)' not found /<>/src/programs/mdrun/tests/moduletest.h:136: warning: Member topFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:137: warning: Member groFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:138: warning: Member fullPrecisionTrajectoryFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:139: warning: Member reducedPrecisionTrajectoryFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:140: warning: Member groOutputFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:141: warning: Member ndxFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:142: warning: Member mdpOutputFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:143: warning: Member tprFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:144: warning: Member logFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:145: warning: Member edrFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:146: warning: Member mtxFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:147: warning: Member cptFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:148: warning: Member swapFileName_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/programs/mdrun/tests/moduletest.h:149: warning: Member nsteps_ (variable) of class gmx::test::SimulationRunner is not documented. /<>/src/gromacs/selection/tests/toputils.h:74: warning: Member requestVelocities() (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:75: warning: Member requestForces() (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:76: warning: Member initFrameIndices(const ArrayRef< const int > &index) (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:87: warning: Member initAtomTypes(const ArrayRef< const char *const > &types) (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:88: warning: Member initUniformResidues(int residueSize) (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:89: warning: Member initUniformMolecules(int moleculeSize) (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:105: warning: Member setMoleculeType(int moleculeTypeIndex, ArrayRef< const int > residueSizes) (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:106: warning: Member setMoleculeBlock(int moleculeBlockIndex, int moleculeTypeIndex, int numMoleculesToAdd) (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:107: warning: Member finalizeTopology() (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:113: warning: Member atoms() (function) of class gmx::test::TopologyManager is not documented. /<>/src/gromacs/selection/tests/toputils.h:114: warning: Member frame() (function) of class gmx::test::TopologyManager is not documented. /<>/src/programs/mdrun/tests/trajectorycomparison.h:62: warning: Member coordinates (variable) of class gmx::test::TrajectoryTolerances is not documented. /<>/src/programs/mdrun/tests/trajectorycomparison.h:62: warning: Member velocities (variable) of class gmx::test::TrajectoryTolerances is not documented. /<>/src/programs/mdrun/tests/trajectorycomparison.h:62: warning: Member forces (variable) of class gmx::test::TrajectoryTolerances is not documented. /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp:72: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp:75: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /<>/src/gromacs/fileio/tests/fileioxdrserializer.cpp:76: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{fileioxdrserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:69: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:75: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:78: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /<>/src/programs/mdrun/tests/minimize.cpp:169: warning: Member minimizersToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /<>/src/programs/mdrun/tests/minimize.cpp:171: warning: Member constrainedSystemsToTest_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /<>/src/programs/mdrun/tests/minimize.cpp:173: warning: Member minimizersToTestWithConstraints_g (variable) of namespace gmx::test::anonymous_namespace{minimize.cpp} is not documented. /<>/src/programs/mdrun/tests/normalmodes.cpp:149: warning: Member integratorsToTest_g (variable) of namespace gmx::test::anonymous_namespace{normalmodes.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:95: warning: Member getCDataChildNode(XMLNodePtr node) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:105: warning: Member hasCDataContent(XMLNodePtr node) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:341: warning: Member createElementAndContents(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:254: warning: Member setIdAttribute(XMLElementPtr element, const std::string &id) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:262: warning: Member createElement(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:270: warning: Member createChildElements(XMLElementPtr parentElement, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:312: warning: Member createElementContents(XMLElementPtr element, const ReferenceDataEntry &entry) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/testutils/refdata_xml.cpp:347: warning: Member createRootElement(XMLDocumentPtr document) (function) of namespace gmx::test::anonymous_namespace{refdata_xml.cpp} is not documented. /<>/src/programs/mdrun/tests/simple_mdrun.cpp:176: warning: Member md_g (variable) of namespace gmx::test::anonymous_namespace{simple_mdrun.cpp} is not documented. cd /<>/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /<>/build/documentation/docs/doxygen/doxygen-full-timestamp.txt make[4]: Leaving directory '/<>/build/documentation' [100%] Built target doxygen-full /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-all.dir/build.make docs/doxygen/CMakeFiles/doxygen-all.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs/doxygen /<>/build/documentation /<>/build/documentation/docs/doxygen /<>/build/documentation/docs/doxygen/CMakeFiles/doxygen-all.dir/DependInfo.cmake --color= Scanning dependencies of target doxygen-all make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-all.dir/build.make docs/doxygen/CMakeFiles/doxygen-all.dir/build make[4]: Entering directory '/<>/build/documentation' make[4]: Nothing to be done for 'docs/doxygen/CMakeFiles/doxygen-all.dir/build'. make[4]: Leaving directory '/<>/build/documentation' [100%] Built target doxygen-all /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/depend make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/docs /<>/build/documentation /<>/build/documentation/docs /<>/build/documentation/docs/CMakeFiles/webpage.dir/DependInfo.cmake --color= Scanning dependencies of target webpage make[4]: Leaving directory '/<>/build/documentation' /usr/bin/make -f docs/CMakeFiles/webpage.dir/build.make docs/CMakeFiles/webpage.dir/build make[4]: Entering directory '/<>/build/documentation' cd /<>/build/documentation/docs && /usr/bin/cmake -E echo "webpage was built, but with the following limitations:" webpage was built, but with the following limitations: cd /<>/build/documentation/docs && /usr/bin/cmake -E echo " - Reference PDF manual was not built, so links to it do not work" - Reference PDF manual was not built, so links to it do not work make[4]: Leaving directory '/<>/build/documentation' [100%] Built target webpage make[3]: Leaving directory '/<>/build/documentation' /usr/bin/cmake -E cmake_progress_start /<>/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/<>/build/documentation' make[1]: Leaving directory '/<>/build/documentation' dh_testdir dh_testroot dh_prep -pgromacs dh_installdirs -pgromacs /usr/bin/make -j4 -C build/basic install DESTDIR=/<>/debian/gromacs make[1]: Entering directory '/<>/build/basic' /usr/bin/cmake -S/<> -B/<>/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/basic/CMakeFiles /<>/build/basic/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/basic /<>/build/basic/src/gromacs/selection /<>/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/<>/build/basic' make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/<>/build/basic' make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/<>/build/basic' [ 1%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/basic /<>/build/basic/src/gromacs/linearalgebra /<>/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/<>/build/basic' [ 3%] Built target tng_io_obj /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Leaving directory '/<>/build/basic' [ 4%] Built target scanner /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio /<>/build/basic /<>/build/basic/src/gromacs/fileio /<>/build/basic/src/gromacs/fileio/CMakeFiles/vmddlopen.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/basic' make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/basic /<>/build/basic/src/gromacs/modularsimulator /<>/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/<>/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/<>/build/basic' make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build'. make[3]: Leaving directory '/<>/build/basic' [ 4%] Built target linearalgebra /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend [ 8%] Built target thread_mpi make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic /<>/build/basic/src/programs /<>/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= [ 8%] Built target vmddlopen make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic /<>/build/basic/src/programs /<>/build/basic/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/<>/build/basic' make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build [ 9%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/<>/build/basic' make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build [ 9%] Built target mdrun_objlib make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. make[3]: Leaving directory '/<>/build/basic' [ 11%] Built target view_objlib make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic /<>/build/basic/src/gromacs /<>/build/basic/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/<>/build/basic' [ 96%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend /usr/bin/make -f src/api/cpp/CMakeFiles/gmxapi.dir/build.make src/api/cpp/CMakeFiles/gmxapi.dir/depend make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/share/template /<>/build/basic /<>/build/basic/share/template /<>/build/basic/share/template/CMakeFiles/template.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic /<>/build/basic/src/programs /<>/build/basic/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic' cd /<>/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp /<>/build/basic /<>/build/basic/src/api/cpp /<>/build/basic/src/api/cpp/CMakeFiles/gmxapi.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. make[3]: Leaving directory '/<>/build/basic' make[3]: Leaving directory '/<>/build/basic' /usr/bin/make -f src/api/cpp/CMakeFiles/gmxapi.dir/build.make src/api/cpp/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/<>/build/basic' make[3]: Entering directory '/<>/build/basic' make[3]: Nothing to be done for 'src/api/cpp/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/<>/build/basic' [ 96%] Built target template [ 98%] Built target gmx [100%] Built target gmxapi make[2]: Leaving directory '/<>/build/basic' /usr/bin/cmake -E cmake_progress_start /<>/build/basic/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/<>/build/basic' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/<>/build/basic' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Installing: /<>/debian/gromacs/usr/share/gromacs/README.tutor -- Installing: /<>/debian/gromacs/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /<>/debian/gromacs/usr/share/gromacs/top -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/sfactor.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/flexwat-ferguson.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/electroneg.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/rna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/dna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/xlateat.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/export.dlg -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/cmap.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/lipids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ha-shift.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/tip4p.gro -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/elements.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/flexspc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ffG53a5.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/residuetypes.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/cb-shift.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/bonds.dlg -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ss.map -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/table6-11.xvg -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ps.m2p -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ffG43a1.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ffG45a3.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/defselection.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/flexspce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/co-shift.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/dna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/urea.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/rna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/dna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/rna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/dna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/rna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/tip4pew.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/urea.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/rna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/rna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/dna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/dna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/dna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/rna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/dna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/rna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/urea.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/rna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/rna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/dna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/dna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/atom_nom.tbl -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/README -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/edissoc.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/table6-9.xvg -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ffG53a6.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ffG43a2.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/vdw-msms.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ffoplsaa.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/random.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/table6-10.xvg -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/refi_aa.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ffoplsaa-n.tst -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/table6-12.xvg -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/nsfactor.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/specbond.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/residues.dtd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/dgsolv.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/residues.xml -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/sw.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/dna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/rna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/dna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/rna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/tip4pew.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/urea.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/rna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/rna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/dna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/dna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/tip5p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/phbres.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/dna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/rna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/dna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/rna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/tip4pew.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/urea.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/rna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/rna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/dna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/dna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/tip5p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/tip5p.gro -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/ethanol.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/1propanol.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/atommass.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/table6-8.xvg -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/vdwradii.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/surface.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/ca-shift.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/spc216.gro -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/methanol.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/ions.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/spc.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/spce.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Installing: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp -- Installing: /<>/debian/gromacs/usr/share/gromacs/template/CMakeLists.txt -- Installing: /<>/debian/gromacs/usr/share/gromacs/template/README -- Installing: /<>/debian/gromacs/usr/share/gromacs/template/template.cpp -- Installing: /<>/debian/gromacs/usr/share/gromacs/template/Makefile.pkg -- Installing: /<>/debian/gromacs/usr/share/gromacs/template/cmake/FindGROMACS.cmake -- Installing: /<>/debian/gromacs/usr/bin/GMXRC -- Installing: /<>/debian/gromacs/usr/bin/GMXRC.bash -- Installing: /<>/debian/gromacs/usr/bin/GMXRC.zsh -- Installing: /<>/debian/gromacs/usr/bin/GMXRC.csh -- Installing: /<>/debian/gromacs/usr/bin/demux.pl -- Installing: /<>/debian/gromacs/usr/bin/xplor2gmx.pl -- Installing: /<>/debian/gromacs/usr/include/gromacs/version.h -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgromacs.so.5.0.0 -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgromacs.so.5 -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgromacs.so -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/pkgconfig/libgromacs.pc -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs/libgromacs.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs/libgromacs-release.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs/gromacs-config.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs/gromacs-config-version.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs/gromacs-toolchain.cmake -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/basedefinitions.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/current_function.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/gmxassert.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/real.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/arrayref.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/baseversion.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/enumerationhelpers.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/programcontext.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/range.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/smalloc.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/utility/unique_cptr.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/math/vectypes.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/mdtypes/inputrec.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/mdtypes/md_enums.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/topology/atoms.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/topology/block.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/topology/forcefieldparameters.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/topology/idef.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/topology/ifunc.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/topology/symtab.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/topology/topology.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/trajectory/trajectoryframe.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/fileio/oenv.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/fileio/pdbio.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/fileio/tpxio.h -- Installing: /<>/debian/gromacs/usr/include/gromacs/fileio/trxio.h -- Installing: /<>/debian/gromacs/usr/bin/gmx -- Installing: /<>/debian/gromacs/usr/bin/gmx-completion-gmx.bash -- Installing: /<>/debian/gromacs/usr/include/gmxapi -- Installing: /<>/debian/gromacs/usr/include/gmxapi/gromacsfwd.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/md.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/md -- Installing: /<>/debian/gromacs/usr/include/gmxapi/md/mdsignals.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/md/mdmodule.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/session -- Installing: /<>/debian/gromacs/usr/include/gmxapi/session/resources.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/exceptions.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/system.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/status.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/compat -- Installing: /<>/debian/gromacs/usr/include/gmxapi/compat/mdparams.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/compat/tpr.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/context.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/gmxapicompat.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/gmxapi.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/session.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/version.h -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.1.0 -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgmxapi.so.0 -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgmxapi.so -- Installing: /<>/debian/gromacs/usr/share/cmake/gmxapi/gmxapi.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gmxapi/gmxapi-release.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gmxapi/gmxapi-config.cmake make[1]: Leaving directory '/<>/build/basic' /usr/bin/make -j4 -C build/basic-dp install DESTDIR=/<>/debian/gromacs make[1]: Entering directory '/<>/build/basic-dp' /usr/bin/cmake -S/<> -B/<>/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/basic-dp/CMakeFiles /<>/build/basic-dp/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/selection /<>/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build [ 1%] Built target scanner [ 3%] Built target lmfit_objlib [ 4%] Built target tng_io_obj /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/linearalgebra /<>/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/fileio /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/fileio /<>/build/basic-dp/src/gromacs/fileio/CMakeFiles/vmddlopen.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/basic-dp /<>/build/basic-dp/src/gromacs/modularsimulator /<>/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build [ 8%] Built target thread_mpi make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/depend make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic-dp /<>/build/basic-dp/src/programs /<>/build/basic-dp/src/programs/CMakeFiles/view_objlib.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build.make src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/fileio/CMakeFiles/vmddlopen.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' [ 8%] Built target linearalgebra /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/view_objlib.dir/build.make src/programs/CMakeFiles/view_objlib.dir/build make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic-dp /<>/build/basic-dp/src/programs /<>/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= [ 8%] Built target vmddlopen make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/view_objlib.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' [ 9%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend [ 11%] Built target view_objlib make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' [ 11%] Built target mdrun_objlib make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/basic-dp /<>/build/basic-dp/src/gromacs /<>/build/basic-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' [ 96%] Built target libgromacs /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend /usr/bin/make -f src/api/cpp/CMakeFiles/gmxapi.dir/build.make src/api/cpp/CMakeFiles/gmxapi.dir/depend make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/share/template /<>/build/basic-dp /<>/build/basic-dp/share/template /<>/build/basic-dp/share/template/CMakeFiles/template.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/basic-dp /<>/build/basic-dp/src/programs /<>/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/basic-dp' cd /<>/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/api/cpp /<>/build/basic-dp /<>/build/basic-dp/src/api/cpp /<>/build/basic-dp/src/api/cpp/CMakeFiles/gmxapi.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/basic-dp' make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build make[3]: Leaving directory '/<>/build/basic-dp' /usr/bin/make -f src/api/cpp/CMakeFiles/gmxapi.dir/build.make src/api/cpp/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/api/cpp/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' make[3]: Entering directory '/<>/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/<>/build/basic-dp' [ 96%] Built target template [ 98%] Built target gmxapi [100%] Built target gmx make[2]: Leaving directory '/<>/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /<>/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/<>/build/basic-dp' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/<>/build/basic-dp' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/README.tutor -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/sfactor.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/flexwat-ferguson.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/electroneg.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/dppc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/popc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/dna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/dna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/rna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/dna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/xlateat.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/export.dlg -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/tips3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/cmap.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/lipids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/dna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/rna.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/charmm27.ff/aminoacids.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ha-shift.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/tip4p.gro -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/elements.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/flexspc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ffG53a5.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/residuetypes.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/cb-shift.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/bonds.dlg -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ss.map -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/table6-11.xvg -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ps.m2p -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ffG43a1.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ffG45a3.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/defselection.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/flexspce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/co-shift.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/dna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/dna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/tip4pew.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/rna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/dna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amberGS.ff/aminoacids.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/dna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/rna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/dna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/tip4pew.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/rna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/dna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/dna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99.ff/aminoacids.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/dna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/rna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/dna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/tip4pew.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/rna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/dna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/dna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber96.ff/aminoacids.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/atom_nom.tbl -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/README -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/edissoc.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ffG43a2.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/vdw-msms.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ffoplsaa.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/random.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/table6-10.xvg -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/refi_aa.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ffoplsaa-n.tst -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/table6-12.xvg -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/nsfactor.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/specbond.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/residues.dtd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/dgsolv.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/residues.xml -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/sw.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/dna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/rna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/dna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/rna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/tip4pew.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/urea.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/rna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/rna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/dna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/dna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/tip5p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber94.ff/aminoacids.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/phbres.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/dna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/rna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/dna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/rna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/tip4pew.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/urea.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/rna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/rna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/dna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/dna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/tip5p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber03.ff/aminoacids.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/tip5p.gro -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/ethanol.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/1propanol.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/atommass.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/table6-8.xvg -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/vdwradii.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/surface.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/ca-shift.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/spc216.gro -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/methanol.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/ions.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/spc.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/spce.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/template/CMakeLists.txt -- Installing: /<>/debian/gromacs/usr/share/gromacs/template/README -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/template/template.cpp -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/template/Makefile.pkg -- Up-to-date: /<>/debian/gromacs/usr/share/gromacs/template/cmake/FindGROMACS.cmake -- Installing: /<>/debian/gromacs/usr/bin/GMXRC -- Installing: /<>/debian/gromacs/usr/bin/GMXRC.bash -- Installing: /<>/debian/gromacs/usr/bin/GMXRC.zsh -- Installing: /<>/debian/gromacs/usr/bin/GMXRC.csh -- Up-to-date: /<>/debian/gromacs/usr/bin/demux.pl -- Up-to-date: /<>/debian/gromacs/usr/bin/xplor2gmx.pl -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgromacs_d.so.5.0.0 -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgromacs_d.so.5 -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgromacs_d.so -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/pkgconfig/libgromacs_d.pc -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs_d/libgromacs.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs_d/libgromacs-release.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs_d/gromacs_d-config.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs_d/gromacs_d-config-version.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gromacs_d/gromacs-toolchain_d.cmake -- Up-to-date: /<>/debian/gromacs/usr/include/gromacs/utility/basedefinitions.h -- Up-to-date: /<>/debian/gromacs/usr/include/gromacs/utility/current_function.h -- Up-to-date: /<>/debian/gromacs/usr/include/gromacs/utility/gmxassert.h -- Up-to-date: /<>/debian/gromacs/usr/include/gromacs/utility/real.h -- Up-to-date: /<>/debian/gromacs/usr/include/gromacs/math/vectypes.h -- Up-to-date: /<>/debian/gromacs/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /<>/debian/gromacs/usr/bin/gmx_d -- Installing: /<>/debian/gromacs/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/md.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/md -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/md/mdsignals.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/session -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/session/resources.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/exceptions.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/system.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/status.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/compat -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/compat/tpr.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/context.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/gmxapicompat.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/gmxapi.h -- Up-to-date: /<>/debian/gromacs/usr/include/gmxapi/session.h -- Installing: /<>/debian/gromacs/usr/include/gmxapi/version.h -- Installing: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.1.0 -- Up-to-date: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgmxapi.so.0 -- Up-to-date: /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/libgmxapi.so -- Installing: /<>/debian/gromacs/usr/share/cmake/gmxapi/gmxapi.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gmxapi/gmxapi-release.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /<>/debian/gromacs/usr/share/cmake/gmxapi/gmxapi-config.cmake make[1]: Leaving directory '/<>/build/basic-dp' dh_installman -pgromacs debian/man/demux.1 debian/man/xplor2gmx.1 # gmx(1) -> gmx_d(1) dh_link -pgromacs -pgromacs-data dh_testdir dh_testroot dh_prep -pgromacs-mpich dh_installdirs -pgromacs-mpich /usr/bin/make -j4 -C build/mpich install DESTDIR=/<>/debian/gromacs-mpich make[1]: Entering directory '/<>/build/mpich' /usr/bin/cmake -S/<> -B/<>/build/mpich --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/mpich/CMakeFiles /<>/build/mpich/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich /<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich /<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/mpich /<>/build/mpich/src/gromacs/selection /<>/build/mpich/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich /<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/<>/build/mpich' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/<>/build/mpich' make[3]: Entering directory '/<>/build/mpich' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/<>/build/mpich' make[3]: Entering directory '/<>/build/mpich' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/<>/build/mpich' [ 2%] Built target tng_io_obj make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/<>/build/mpich' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/<>/build/mpich' [ 2%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend [ 4%] Built target thread_mpi make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/mpich /<>/build/mpich/src/gromacs/linearalgebra /<>/build/mpich/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/mpich /<>/build/mpich/src/gromacs/modularsimulator /<>/build/mpich/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/mpich /<>/build/mpich/src/programs /<>/build/mpich/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= [ 4%] Built target scanner make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/mpich' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/<>/build/mpich' make[3]: Entering directory '/<>/build/mpich' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/<>/build/mpich' make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build [ 4%] Built target linearalgebra make[3]: Entering directory '/<>/build/mpich' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/<>/build/mpich' [ 7%] Built target modularsimulator [ 7%] Built target mdrun_objlib /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich /<>/build/mpich/src/gromacs /<>/build/mpich/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/mpich' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/<>/build/mpich' [ 98%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/mdrun.dir/build.make src/programs/CMakeFiles/mdrun.dir/depend make[3]: Entering directory '/<>/build/mpich' cd /<>/build/mpich && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/mpich /<>/build/mpich/src/programs /<>/build/mpich/src/programs/CMakeFiles/mdrun.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/mpich' /usr/bin/make -f src/programs/CMakeFiles/mdrun.dir/build.make src/programs/CMakeFiles/mdrun.dir/build make[3]: Entering directory '/<>/build/mpich' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun.dir/build'. make[3]: Leaving directory '/<>/build/mpich' [100%] Built target mdrun make[2]: Leaving directory '/<>/build/mpich' /usr/bin/cmake -E cmake_progress_start /<>/build/mpich/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/<>/build/mpich' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/<>/build/mpich' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Installing: /<>/debian/gromacs-mpich/usr/include/gromacs/utility/basedefinitions.h -- Installing: /<>/debian/gromacs-mpich/usr/include/gromacs/utility/current_function.h -- Installing: /<>/debian/gromacs-mpich/usr/include/gromacs/utility/gmxassert.h -- Installing: /<>/debian/gromacs-mpich/usr/include/gromacs/utility/real.h -- Installing: /<>/debian/gromacs-mpich/usr/include/gromacs/math/vectypes.h -- Installing: /<>/debian/gromacs-mpich/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /<>/debian/gromacs-mpich/usr/bin/mdrun_mpi.mpich -- Installing: /<>/debian/gromacs-mpich/usr/bin/gmx-completion-mdrun_mpi.mpich.bash make[1]: Leaving directory '/<>/build/mpich' /usr/bin/make -j4 -C build/mpich-dp install DESTDIR=/<>/debian/gromacs-mpich make[1]: Entering directory '/<>/build/mpich-dp' /usr/bin/cmake -S/<> -B/<>/build/mpich-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/mpich-dp/CMakeFiles /<>/build/mpich-dp/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/selection /<>/build/mpich-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/<>/build/mpich-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/<>/build/mpich-dp' make[3]: Leaving directory '/<>/build/mpich-dp' make[3]: Entering directory '/<>/build/mpich-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build [ 0%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/<>/build/mpich-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/<>/build/mpich-dp' make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/linearalgebra /<>/build/mpich-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/<>/build/mpich-dp' [ 1%] Built target thread_mpi /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend [ 4%] Built target tng_io_obj [ 4%] Built target scanner /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs/modularsimulator /<>/build/mpich-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/mpich-dp /<>/build/mpich-dp/src/programs /<>/build/mpich-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Leaving directory '/<>/build/mpich-dp' make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/<>/build/mpich-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/<>/build/mpich-dp' make[3]: Entering directory '/<>/build/mpich-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/<>/build/mpich-dp' make[3]: Entering directory '/<>/build/mpich-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/<>/build/mpich-dp' [ 4%] Built target linearalgebra [ 4%] Built target mdrun_objlib [ 7%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/mpich-dp /<>/build/mpich-dp/src/gromacs /<>/build/mpich-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/mpich-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/<>/build/mpich-dp' [ 98%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/mdrun.dir/build.make src/programs/CMakeFiles/mdrun.dir/depend make[3]: Entering directory '/<>/build/mpich-dp' cd /<>/build/mpich-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/mpich-dp /<>/build/mpich-dp/src/programs /<>/build/mpich-dp/src/programs/CMakeFiles/mdrun.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/mpich-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun.dir/build.make src/programs/CMakeFiles/mdrun.dir/build make[3]: Entering directory '/<>/build/mpich-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun.dir/build'. make[3]: Leaving directory '/<>/build/mpich-dp' [100%] Built target mdrun make[2]: Leaving directory '/<>/build/mpich-dp' /usr/bin/cmake -E cmake_progress_start /<>/build/mpich-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/<>/build/mpich-dp' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/<>/build/mpich-dp' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Up-to-date: /<>/debian/gromacs-mpich/usr/include/gromacs/utility/basedefinitions.h -- Up-to-date: /<>/debian/gromacs-mpich/usr/include/gromacs/utility/current_function.h -- Up-to-date: /<>/debian/gromacs-mpich/usr/include/gromacs/utility/gmxassert.h -- Up-to-date: /<>/debian/gromacs-mpich/usr/include/gromacs/utility/real.h -- Up-to-date: /<>/debian/gromacs-mpich/usr/include/gromacs/math/vectypes.h -- Up-to-date: /<>/debian/gromacs-mpich/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /<>/debian/gromacs-mpich/usr/bin/mdrun_mpi_d.mpich -- Installing: /<>/debian/gromacs-mpich/usr/bin/gmx-completion-mdrun_mpi_d.mpich.bash make[1]: Leaving directory '/<>/build/mpich-dp' # overlapping include files with libgromacs-dev: temporary fix as of 2020-beta1 rm -rf /<>/debian/gromacs-mpich/usr/include chmod 644 /<>/debian/gromacs-mpich/usr/bin/gmx-completion* mv /<>/debian/gromacs-mpich/usr/bin/gmx-completion-mdrun_mpi.mpich.bash /<>/debian/gromacs-mpich/usr/share/bash-completion/completions/mdrun_mpi.mpich mv /<>/debian/gromacs-mpich/usr/bin/gmx-completion-mdrun_mpi_d.mpich.bash /<>/debian/gromacs-mpich/usr/share/bash-completion/completions/mdrun_mpi_d.mpich dh_installman -pgromacs-mpich debian/man/mdrun_mpi.mpich.1 dh_link -pgromacs-mpich usr/share/man/man1/mdrun_mpi.mpich.1.gz usr/share/man/man1/mdrun_mpi_d.mpich.1.gz dh_lintian -pgromacs-mpich dh_testdir dh_testroot dh_prep -pgromacs-openmpi dh_installdirs -pgromacs-openmpi /usr/bin/make -j4 -C build/openmpi install DESTDIR=/<>/debian/gromacs-openmpi make[1]: Entering directory '/<>/build/openmpi' /usr/bin/cmake -S/<> -B/<>/build/openmpi --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/openmpi/CMakeFiles /<>/build/openmpi/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/openmpi /<>/build/openmpi/src/gromacs/selection /<>/build/openmpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/<>/build/openmpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/<>/build/openmpi' make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/<>/build/openmpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/<>/build/openmpi' [ 2%] Built target tng_io_obj /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/<>/build/openmpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/<>/build/openmpi' make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build [ 2%] Built target lmfit_objlib /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/<>/build/openmpi' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/<>/build/openmpi' make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/openmpi /<>/build/openmpi/src/gromacs/linearalgebra /<>/build/openmpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/openmpi /<>/build/openmpi/src/gromacs/modularsimulator /<>/build/openmpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= [ 4%] Built target thread_mpi /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/openmpi /<>/build/openmpi/src/programs /<>/build/openmpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= [ 4%] Built target scanner make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/openmpi' make[3]: Entering directory '/<>/build/openmpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/<>/build/openmpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/<>/build/openmpi' make[3]: Entering directory '/<>/build/openmpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/<>/build/openmpi' [ 4%] Built target linearalgebra [ 4%] Built target mdrun_objlib [ 7%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi /<>/build/openmpi/src/gromacs /<>/build/openmpi/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/openmpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/<>/build/openmpi' [ 98%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/mdrun.dir/build.make src/programs/CMakeFiles/mdrun.dir/depend make[3]: Entering directory '/<>/build/openmpi' cd /<>/build/openmpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/openmpi /<>/build/openmpi/src/programs /<>/build/openmpi/src/programs/CMakeFiles/mdrun.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/openmpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun.dir/build.make src/programs/CMakeFiles/mdrun.dir/build make[3]: Entering directory '/<>/build/openmpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun.dir/build'. make[3]: Leaving directory '/<>/build/openmpi' [100%] Built target mdrun make[2]: Leaving directory '/<>/build/openmpi' /usr/bin/cmake -E cmake_progress_start /<>/build/openmpi/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/<>/build/openmpi' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/<>/build/openmpi' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Installing: /<>/debian/gromacs-openmpi/usr/include/gromacs/utility/basedefinitions.h -- Installing: /<>/debian/gromacs-openmpi/usr/include/gromacs/utility/current_function.h -- Installing: /<>/debian/gromacs-openmpi/usr/include/gromacs/utility/gmxassert.h -- Installing: /<>/debian/gromacs-openmpi/usr/include/gromacs/utility/real.h -- Installing: /<>/debian/gromacs-openmpi/usr/include/gromacs/math/vectypes.h -- Installing: /<>/debian/gromacs-openmpi/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /<>/debian/gromacs-openmpi/usr/bin/mdrun_mpi.openmpi -- Installing: /<>/debian/gromacs-openmpi/usr/bin/gmx-completion-mdrun_mpi.openmpi.bash make[1]: Leaving directory '/<>/build/openmpi' /usr/bin/make -j4 -C build/openmpi-dp install DESTDIR=/<>/debian/gromacs-openmpi make[1]: Entering directory '/<>/build/openmpi-dp' /usr/bin/cmake -S/<> -B/<>/build/openmpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /<>/build/openmpi-dp/CMakeFiles /<>/build/openmpi-dp/CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake --color= /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/selection /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/selection /<>/build/openmpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/<>/build/openmpi-dp' make[3]: Entering directory '/<>/build/openmpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/<>/build/openmpi-dp' [ 1%] Built target thread_mpi /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/linearalgebra /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/linearalgebra /<>/build/openmpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/<>/build/openmpi-dp' [ 4%] Built target tng_io_obj make[3]: Entering directory '/<>/build/openmpi-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend [ 4%] Built target lmfit_objlib /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend [ 4%] Built target scanner make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/programs /<>/build/openmpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs/modularsimulator /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs/modularsimulator /<>/build/openmpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake --color= make[3]: Entering directory '/<>/build/openmpi-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/<>/build/openmpi-dp' [ 4%] Built target linearalgebra make[3]: Leaving directory '/<>/build/openmpi-dp' make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/<>/build/openmpi-dp' make[3]: Entering directory '/<>/build/openmpi-dp' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/<>/build/openmpi-dp' [ 4%] Built target mdrun_objlib [ 7%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/gromacs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/gromacs /<>/build/openmpi-dp/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/libgromacs.dir/build'. make[3]: Leaving directory '/<>/build/openmpi-dp' [ 98%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/mdrun.dir/build.make src/programs/CMakeFiles/mdrun.dir/depend make[3]: Entering directory '/<>/build/openmpi-dp' cd /<>/build/openmpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /<> /<>/src/programs /<>/build/openmpi-dp /<>/build/openmpi-dp/src/programs /<>/build/openmpi-dp/src/programs/CMakeFiles/mdrun.dir/DependInfo.cmake --color= make[3]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun.dir/build.make src/programs/CMakeFiles/mdrun.dir/build make[3]: Entering directory '/<>/build/openmpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun.dir/build'. make[3]: Leaving directory '/<>/build/openmpi-dp' [100%] Built target mdrun make[2]: Leaving directory '/<>/build/openmpi-dp' /usr/bin/cmake -E cmake_progress_start /<>/build/openmpi-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/<>/build/openmpi-dp' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/<>/build/openmpi-dp' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "Release" -- Up-to-date: /<>/debian/gromacs-openmpi/usr/include/gromacs/utility/basedefinitions.h -- Up-to-date: /<>/debian/gromacs-openmpi/usr/include/gromacs/utility/current_function.h -- Up-to-date: /<>/debian/gromacs-openmpi/usr/include/gromacs/utility/gmxassert.h -- Up-to-date: /<>/debian/gromacs-openmpi/usr/include/gromacs/utility/real.h -- Up-to-date: /<>/debian/gromacs-openmpi/usr/include/gromacs/math/vectypes.h -- Up-to-date: /<>/debian/gromacs-openmpi/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /<>/debian/gromacs-openmpi/usr/bin/mdrun_mpi_d.openmpi -- Installing: /<>/debian/gromacs-openmpi/usr/bin/gmx-completion-mdrun_mpi_d.openmpi.bash make[1]: Leaving directory '/<>/build/openmpi-dp' # overlapping include files with libgromacs-dev: temporary fix as of 2020-beta1 rm -rf /<>/debian/gromacs-openmpi/usr/include chmod 644 /<>/debian/gromacs-openmpi/usr/bin/gmx-completion* mv /<>/debian/gromacs-openmpi/usr/bin/gmx-completion-mdrun_mpi.openmpi.bash /<>/debian/gromacs-openmpi/usr/share/bash-completion/completions/mdrun_mpi.openmpi mv /<>/debian/gromacs-openmpi/usr/bin/gmx-completion-mdrun_mpi_d.openmpi.bash /<>/debian/gromacs-openmpi/usr/share/bash-completion/completions/mdrun_mpi_d.openmpi # Force-disable RUNPATH - see # and lintian tag binary-or-shlib-defines-rpath in versions >= 2.5.50 chrpath -d /<>/debian/gromacs-openmpi/usr/bin/mdrun_mpi* dh_installman -pgromacs-openmpi debian/man/mdrun_mpi.openmpi.1 dh_link -pgromacs-openmpi usr/share/man/man1/mdrun_mpi.openmpi.1.gz usr/share/man/man1/mdrun_mpi_d.openmpi.1.gz dh_lintian -pgromacs-openmpi dh_testdir dh_testroot dh_prep -pgromacs-data -plibgromacs-dev dh_installdirs -pgromacs-data mv /<>/debian/gromacs/usr/share/gromacs/top \ /<>/debian/gromacs-data/usr/share/gromacs mv /<>/debian/gromacs/usr/share/man \ /<>/debian/gromacs-data/usr/share/man # some of the default installation directories for documentation and # example shell scripts are not FHS-friendly; move them appropriately cat /<>/debian/gromacs/usr/bin/gmx*.bash > \ /<>/debian/gromacs-data/usr/share/bash-completion/completions/gmx rm -f /<>/debian/gromacs/usr/bin/GMXRC* /<>/debian/gromacs/usr/bin/gmx*.bash # symlinks, primarily for /usr/share/doc/{gromacs,libgromacs*} -> gromacs-data dh_link -pgromacs-data # rename a pair of Perl scripts to drop the .pl extension (Policy 10.4) mv /<>/debian/gromacs/usr/bin/demux.pl /<>/debian/gromacs/usr/bin/demux mv /<>/debian/gromacs/usr/bin/xplor2gmx.pl /<>/debian/gromacs/usr/bin/xplor2gmx mkdir -p /<>/debian/libgromacs5/usr/lib/x86_64-linux-gnu mv /<>/debian/gromacs/usr/lib/*/*.so.* /<>/debian/libgromacs5/usr/lib/x86_64-linux-gnu/ dh_installdirs -plibgromacs-dev mv /<>/debian/gromacs/usr/include /<>/debian/libgromacs-dev/usr/include # catch normal libraries plus all applicable MPI variants mkdir -p /<>/debian/libgromacs-dev/usr/lib/x86_64-linux-gnu mv /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/*.so \ /<>/debian/gromacs/usr/lib/x86_64-linux-gnu/pkgconfig \ /<>/debian/libgromacs-dev/usr/lib/x86_64-linux-gnu/ rmdir /<>/debian/gromacs/usr/lib/x86_64-linux-gnu /<>/debian/gromacs/usr/lib mv /<>/debian/gromacs/usr/share/gromacs/template /<>/debian/libgromacs-dev/usr/share/gromacs/template # remaining documentation catch-all mv /<>/debian/gromacs/usr/share/gromacs/* /<>/debian/gromacs-data/usr/share/doc/gromacs rmdir /<>/debian/gromacs/usr/share/gromacs # what are you doing here? mv /<>/debian/gromacs/usr/share/cmake /<>/debian/libgromacs-dev/usr/share/gromacs/ dh_lintian -pgromacs -pgromacs-data -plibgromacs5 dh_testdir dh_testroot dh_install -pgromacs-data dh_installman -pgromacs-data /<>/build/documentation/docs/man/*.[1-9] dh_doxygen /<>/debian/gromacs-data/usr/share/doc/html/doxygen/ dh_doxygen: Doxygen documentation not found at /<>/debian/gromacs-data/usr/share/doc/html/doxygen/ make: [debian/rules:250: install-manual] Error 255 (ignored) rdfind -outputname /dev/null -makesymlinks true /<>/debian/gromacs-data/usr/share/doc/ Now scanning "/<>/debian/gromacs-data/usr/share/doc", found 29435 files. Now have 29435 files in total. Removed 0 files due to nonunique device and inode. Total size is 230763875 bytes or 220 MiB Removed 6641 files due to unique sizes from list.22794 files left. Now eliminating candidates based on first bytes:removed 6905 files from list.15889 files left. Now eliminating candidates based on last bytes:removed 1509 files from list.14380 files left. Now eliminating candidates based on sha1 checksum:removed 2131 files from list.12249 files left. It seems like you have 12249 files that are not unique Totally, 21 MiB can be reduced. Now making results file /dev/null Now making symbolic links. creating Making 7276 links. symlinks -r -s -c /<>/debian/gromacs-data/usr/share/doc/ absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1Rdf__inherit__graph.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1Rdf__coll__graph.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1Rdf__inherit__graph.map -> classgmx_1_1analysismodules_1_1anonymous__namespace_02rdf_8cpp_03_1_1Rdf__coll__graph.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__inherit__graph.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__coll__graph.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Int64Option__inherit__graph.svg -> classgmx_1_1Int64Option__coll__graph.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputFile__inherit__graph.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputFile__coll__graph.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextOutputFile__inherit__graph.svg -> classgmx_1_1TextOutputFile__coll__graph.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__inherit__graph.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__coll__graph.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__inherit__graph.svg -> classgmx_1_1EnumOption__coll__graph.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__coll__graph.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RepeatingOptionSection__inherit__graph.svg -> classgmx_1_1RepeatingOptionSection__coll__graph.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_412.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_411.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_412.map -> inherit_graph_411.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile__inherit__graph.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile__coll__graph.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TextInputFile__inherit__graph.map -> classgmx_1_1TextInputFile__coll__graph.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__inherit__graph.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__inherit__graph.map -> classgmx_1_1FileNameOption__coll__graph.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterString__inherit__graph.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1anonymous__namespace_02exceptions_8cpp_03_1_1MessageWriterString__coll__graph.map changed: 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/<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/edsam_8h__incl.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/edsam_8h__incl.md5 -> ../html-full/edsam_8h__incl.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/timeunitmanager_8h__incl.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/timeunitmanager_8h__incl.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/timeunitmanager_8h__incl.svg -> ../html-full/timeunitmanager_8h__incl.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_265.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_411.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_265.map -> ../html-full/inherit_graph_411.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule__inherit__graph.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataAverageModule__inherit__graph.map -> ../html-full/classgmx_1_1AnalysisDataAverageModule__coll__graph.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_11c14dcc939f3db0f53cf820932f0ca3_dep.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_11c14dcc939f3db0f53cf820932f0ca3_dep.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_11c14dcc939f3db0f53cf820932f0ca3_dep.md5 -> ../html-full/dir_11c14dcc939f3db0f53cf820932f0ca3_dep.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionflags_8h__incl.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionflags_8h__incl.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionflags_8h__incl.md5 -> ../html-full/optionflags_8h__incl.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml -> ../html-full/classgmx_1_1test_1_1TestOptionsProvider-members.xhtml absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__util__double_8h__incl.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/impl__reference__util__double_8h__incl.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/impl__reference__util__double_8h__incl.svg -> ../html-full/impl__reference__util__double_8h__incl.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraitsBase.xhtml -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraitsBase.xhtml changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraitsBase.xhtml -> ../html-full/structgmx_1_1OpenClTraitsBase.xhtml absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption__coll__graph.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOption__coll__graph.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FileNameOption__coll__graph.map -> ../html-full/classgmx_1_1FileNameOption__coll__graph.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_283.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_487.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_283.map -> ../html-full/inherit_graph_487.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_356.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_640.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_356.map -> ../html-full/inherit_graph_640.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull__params_8h__incl.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pull__params_8h__incl.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull__params_8h__incl.md5 -> ../html-full/pull__params_8h__incl.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typetraits_8h__incl.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/typetraits_8h__incl.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/typetraits_8h__incl.map -> ../html-full/typetraits_8h__incl.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_374.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_667.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_374.md5 -> ../html-full/inherit_graph_667.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParrinelloRahmanBarostat__inherit__graph.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ParrinelloRahmanBarostat__coll__graph.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ParrinelloRahmanBarostat__inherit__graph.md5 -> ../html-full/classgmx_1_1ParrinelloRahmanBarostat__coll__graph.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_213.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_353.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_213.md5 -> ../html-full/inherit_graph_353.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryElement-members.xhtml -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryElement-members.xhtml changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TrajectoryElement-members.xhtml -> ../html-full/classgmx_1_1TrajectoryElement-members.xhtml absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coolstuff_8h__incl.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/coolstuff_8h__incl.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coolstuff_8h__incl.map -> ../html-full/coolstuff_8h__incl.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lifetime_8h__incl.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/lifetime_8h__incl.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lifetime_8h__incl.map -> ../html-full/lifetime_8h__incl.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/random_8h__incl.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/random_8h__incl.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/random_8h__incl.svg -> ../html-full/random_8h__incl.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOption__coll__graph.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption__coll__graph.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1DoubleOption__coll__graph.svg -> ../html-full/classgmx_1_1DoubleOption__coll__graph.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1detail_1_1extents__analyse_3_010_01_4-members.xhtml -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1detail_1_1extents__analyse_3_010_01_4-members.xhtml changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1detail_1_1extents__analyse_3_010_01_4-members.xhtml -> ../html-full/structgmx_1_1detail_1_1extents__analyse_3_010_01_4-members.xhtml absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/partition_8h__incl.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/partition_8h__incl.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/partition_8h__incl.svg -> ../html-full/partition_8h__incl.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_372.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_663.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_372.map -> ../html-full/inherit_graph_663.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOption__inherit__graph.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1EnumOption__coll__graph.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1EnumOption__inherit__graph.md5 -> ../html-full/classgmx_1_1EnumOption__coll__graph.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1CommandLineTestHelper-members.xhtml -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1CommandLineTestHelper-members.xhtml changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1CommandLineTestHelper-members.xhtml -> ../html-full/classgmx_1_1test_1_1CommandLineTestHelper-members.xhtml absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/unionfind_8h__incl.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/unionfind_8h__incl.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/unionfind_8h__incl.md5 -> ../html-full/unionfind_8h__incl.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreetransform_8h__incl.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/keyvaluetreetransform_8h__incl.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/keyvaluetreetransform_8h__incl.md5 -> ../html-full/keyvaluetreetransform_8h__incl.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_143.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_253.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_143.svg -> ../html-full/inherit_graph_253.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_116.map -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_219.map changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_116.map -> ../html-full/inherit_graph_219.map absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_296.md5 -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_520.md5 changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_296.md5 -> ../html-full/inherit_graph_520.md5 absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000022_000086.xhtml -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000022_000086.xhtml changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000022_000086.xhtml -> ../html-full/dir_000022_000086.xhtml absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_107.svg -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_210.svg changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_107.svg -> ../html-full/inherit_graph_210.svg absolute: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationWorkload-members.xhtml -> /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SimulationWorkload-members.xhtml changed: /<>/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimulationWorkload-members.xhtml -> ../html-full/classgmx_1_1SimulationWorkload-members.xhtml dangling: /<>/debian/gromacs-data/usr/share/doc/gromacs-data/COPYING -> copyright dh_testdir dh_testroot dh_installchangelogs -i dh_installdocs -pgromacs-data dh_strip_nondeterminism -i dh_compress -i -X.pdf dh_fixperms -i dh_installdeb -i dh_gencontrol -i dh_md5sums -i dh_builddeb -i INFO: pkgstriptranslations version 144 pkgstriptranslations: processing gromacs-data (in debian/gromacs-data); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/gromacs-data/DEBIAN/control, package gromacs-data, directory debian/gromacs-data pkgstripfiles: Truncating usr/share/doc/gromacs-data/changelog.Debian.gz to topmost ten records pkgstripfiles: Running PNG optimization (using 4 cpus) for package gromacs-data ... ...oooooooo.oooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo..o.ooo pkgstripfiles: PNG optimization (102/0) for package gromacs-data took 7 s dpkg-deb: building package 'gromacs-data' in '../gromacs-data_2020-2_all.deb'. dh_testdir -a dh_testroot -a dh_installchangelogs -a dh_installdocs -a dh_strip_nondeterminism -a dh_compress -a dh_fixperms -a dh_dwz -a dwz: Too few files for multifile optimization dh_dwz: No dwz multifile created, but not explicitly requested either so ignoring it. dh_dwz: Common issues include no debug information at all (missing -g) and dh_dwz: compressed debug information (#931891). dh_strip -A dh_makeshlibs -a dh_shlibdeps -plibgromacs5 -L libgromacs5 -l debian/libgromacs5/usr/lib dh_shlibdeps -pgromacs -L libgromacs5 -l debian/libgromacs5/usr/lib:debian/gromacs/usr/lib dh_shlibdeps -pgromacs-mpich -L gromacs-mpich -l debian/gromacs-mpich/usr/lib dh_shlibdeps -pgromacs-openmpi -L gromacs-openmpi -l debian/gromacs-openmpi/usr/lib dh_gencontrol -a dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_installdeb -a dh_md5sums -a dh_builddeb -a INFO: pkgstriptranslations version 144 INFO: pkgstriptranslations version 144 INFO: pkgstriptranslations version 144 pkgstriptranslations: processing gromacs (in debian/gromacs); do_strip: , oemstrip: pkgstriptranslations: processing libgromacs5-dbgsym (in debian/.debhelper/libgromacs5/dbgsym-root); do_strip: , oemstrip: pkgstriptranslations: processing gromacs-mpich-dbgsym (in debian/.debhelper/gromacs-mpich/dbgsym-root); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/gromacs/DEBIAN/control, package gromacs, directory debian/gromacs pkgstripfiles: processing control file: debian/.debhelper/libgromacs5/dbgsym-root/DEBIAN/control, package libgromacs5-dbgsym, directory debian/.debhelper/libgromacs5/dbgsym-root Skipping arch: any to arch: all dependency to gromacs-data dpkg-deb: building package 'libgromacs5-dbgsym' in 'debian/.debhelper/scratch-space/build-libgromacs5/libgromacs5-dbgsym_2020-2_amd64.deb'. Searching for duplicated docs in dependency libgromacs5... symlinking changelog.Debian.gz in gromacs to file in libgromacs5 pkgstripfiles: Running PNG optimization (using 4 cpus) for package gromacs ... pkgstripfiles: No PNG files. pkgstripfiles: processing control file: debian/.debhelper/gromacs-mpich/dbgsym-root/DEBIAN/control, package gromacs-mpich-dbgsym, directory debian/.debhelper/gromacs-mpich/dbgsym-root dpkg-deb: building package 'gromacs-mpich-dbgsym' in 'debian/.debhelper/scratch-space/build-gromacs-mpich/gromacs-mpich-dbgsym_2020-2_amd64.deb'. dpkg-deb: building package 'gromacs' in '../gromacs_2020-2_amd64.deb'. INFO: pkgstriptranslations version 144 pkgstriptranslations: processing gromacs-dbgsym (in debian/.debhelper/gromacs/dbgsym-root); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/.debhelper/gromacs/dbgsym-root/DEBIAN/control, package gromacs-dbgsym, directory debian/.debhelper/gromacs/dbgsym-root dpkg-deb: building package 'gromacs-dbgsym' in 'debian/.debhelper/scratch-space/build-gromacs/gromacs-dbgsym_2020-2_amd64.deb'. Renaming gromacs-dbgsym_2020-2_amd64.deb to gromacs-dbgsym_2020-2_amd64.ddeb INFO: pkgstriptranslations version 144 pkgstriptranslations: processing libgromacs5 (in debian/libgromacs5); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/libgromacs5/DEBIAN/control, package libgromacs5, directory debian/libgromacs5 pkgstripfiles: Truncating usr/share/doc/libgromacs5/changelog.Debian.gz to topmost ten records pkgstripfiles: Running PNG optimization (using 4 cpus) for package libgromacs5 ... pkgstripfiles: No PNG files. dpkg-deb: building package 'libgromacs5' in '../libgromacs5_2020-2_amd64.deb'. Renaming gromacs-mpich-dbgsym_2020-2_amd64.deb to gromacs-mpich-dbgsym_2020-2_amd64.ddeb INFO: pkgstriptranslations version 144 pkgstriptranslations: processing gromacs-openmpi (in debian/gromacs-openmpi); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/gromacs-openmpi/DEBIAN/control, package gromacs-openmpi, directory debian/gromacs-openmpi INFO: pkgstripfiles: waiting for lock (gromacs-openmpi) ... INFO: pkgstripfiles: waiting for lock (gromacs-openmpi) ... INFO: pkgstripfiles: waiting for lock (gromacs-openmpi) ... INFO: pkgstripfiles: waiting for lock (gromacs-openmpi) ... INFO: pkgstripfiles: waiting for lock (gromacs-openmpi) ... INFO: pkgstripfiles: waiting for lock (gromacs-openmpi) ... INFO: pkgstripfiles: waiting for lock (gromacs-openmpi) ... INFO: pkgstripfiles: waiting for lock (gromacs-openmpi) ... INFO: pkgstripfiles: waiting for lock (gromacs-openmpi) ... 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INFO: pkgstriptranslations version 144 pkgstriptranslations: processing gromacs-mpich (in debian/gromacs-mpich); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/gromacs-mpich/DEBIAN/control, package gromacs-mpich, directory debian/gromacs-mpich pkgstripfiles: Truncating usr/share/doc/gromacs-mpich/changelog.Debian.gz to topmost ten records pkgstripfiles: Running PNG optimization (using 4 cpus) for package gromacs-mpich ... pkgstripfiles: No PNG files. dpkg-deb: building package 'gromacs-mpich' in '../gromacs-mpich_2020-2_amd64.deb'. pkgstripfiles: Truncating usr/share/doc/gromacs-openmpi/changelog.Debian.gz to topmost ten records pkgstripfiles: Running PNG optimization (using 4 cpus) for package gromacs-openmpi ... pkgstripfiles: No PNG files. dpkg-deb: building package 'gromacs-openmpi' in '../gromacs-openmpi_2020-2_amd64.deb'. INFO: pkgstriptranslations version 144 pkgstriptranslations: processing gromacs-openmpi-dbgsym (in debian/.debhelper/gromacs-openmpi/dbgsym-root); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/.debhelper/gromacs-openmpi/dbgsym-root/DEBIAN/control, package gromacs-openmpi-dbgsym, directory debian/.debhelper/gromacs-openmpi/dbgsym-root dpkg-deb: building package 'gromacs-openmpi-dbgsym' in 'debian/.debhelper/scratch-space/build-gromacs-openmpi/gromacs-openmpi-dbgsym_2020-2_amd64.deb'. Renaming gromacs-openmpi-dbgsym_2020-2_amd64.deb to gromacs-openmpi-dbgsym_2020-2_amd64.ddeb dpkg-genbuildinfo --build=binary dpkg-genchanges --build=binary -mLaunchpad Build Daemon >../gromacs_2020-2_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) -------------------------------------------------------------------------------- Build finished at 20200121-1214 Finished -------- I: Built successfully +------------------------------------------------------------------------------+ | Post Build Chroot | +------------------------------------------------------------------------------+ +------------------------------------------------------------------------------+ | Changes | +------------------------------------------------------------------------------+ gromacs_2020-2_amd64.changes: ----------------------------- Format: 1.8 Date: Mon, 20 Jan 2020 18:44:53 -0800 Source: gromacs Binary: gromacs gromacs-data gromacs-mpich gromacs-openmpi libgromacs-dev libgromacs5 Architecture: all amd64 Version: 2020-2 Distribution: focal-proposed Urgency: medium Maintainer: Launchpad Build Daemon Changed-By: Nicholas Breen Description: gromacs - Molecular dynamics simulator, with building and analysis tools gromacs-data - GROMACS molecular dynamics sim, data and documentation gromacs-mpich - Molecular dynamics sim, binaries for MPICH parallelization gromacs-openmpi - Molecular dynamics sim, binaries for OpenMPI parallelization libgromacs-dev - GROMACS molecular dynamics sim, development kit libgromacs5 - GROMACS molecular dynamics sim, shared libraries Changes: gromacs (2020-2) unstable; urgency=medium . * Upload to unstable. * debian/man/mdrun_mpi.*.1: Update from gmx-mdrun(1). * Install legacy API (GMX_INSTALL_LEGACY_API) from non-MPI builds, for compatibility with votca-csg requiring gromacs/version.h. * Bump Standards-Version to 4.5.0, no changes required. 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It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers. . 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(>= 1:1.2.0) Recommends: gromacs Suggests: gromacs-data Section: science Priority: optional Homepage: http://www.gromacs.org/ Description: Molecular dynamics sim, binaries for MPICH parallelization GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. . It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers. . This package contains only the core simulation engine with parallel support using the MPICH (v3) interface. It is suitable for nodes of a processing cluster, or for multiprocessor machines. drwxr-xr-x root/root 0 2020-01-21 02:44 ./ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/bin/ -rwxr-xr-x root/root 8930264 2020-01-21 02:44 ./usr/bin/mdrun_mpi.mpich -rwxr-xr-x root/root 9466840 2020-01-21 02:44 ./usr/bin/mdrun_mpi_d.mpich drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/bash-completion/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/bash-completion/completions/ -rw-r--r-- root/root 55 2020-01-21 02:44 ./usr/share/bash-completion/completions/mdrun_mpi.mpich -rw-r--r-- root/root 57 2020-01-21 02:44 ./usr/share/bash-completion/completions/mdrun_mpi_d.mpich drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/doc/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/doc/gromacs-mpich/ -rw-r--r-- root/root 792 2020-01-21 02:44 ./usr/share/doc/gromacs-mpich/README.Debian -rw-r--r-- root/root 1722 2020-01-21 02:44 ./usr/share/doc/gromacs-mpich/changelog.Debian.gz -rw-r--r-- root/root 30450 2020-01-08 02:07 ./usr/share/doc/gromacs-mpich/copyright drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/lintian/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/lintian/overrides/ -rw-r--r-- root/root 402 2020-01-02 02:08 ./usr/share/lintian/overrides/gromacs-mpich drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/man/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/man/man1/ -rw-r--r-- root/root 5697 2020-01-21 02:44 ./usr/share/man/man1/mdrun_mpi.mpich.1.gz lrwxrwxrwx root/root 0 2020-01-21 02:44 ./usr/share/man/man1/mdrun_mpi_d.mpich.1.gz -> mdrun_mpi.mpich.1.gz gromacs-openmpi_2020-2_amd64.deb -------------------------------- new debian package, version 2.0. size 6817804 bytes: control archive=2088 bytes. 1367 bytes, 27 lines control 694 bytes, 9 lines md5sums 1974 bytes, 55 lines * postinst #!/bin/sh 322 bytes, 22 lines * prerm #!/bin/sh Package: gromacs-openmpi Source: gromacs Version: 2020-2 Architecture: amd64 Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 18040 Depends: openmpi-bin (>= 1.2.3), libc6 (>= 2.29), libfftw3-double3 (>= 3.3.5), libfftw3-single3 (>= 3.3.5), libgcc1 (>= 1:3.0), libgomp1 (>= 4.9), libhwloc15 (>= 2.1.0+dfsg), libopenmpi3 (>= 4.0.2), libstdc++6 (>= 5.2), zlib1g (>= 1:1.2.0) Recommends: gromacs Suggests: gromacs-data Section: science Priority: optional Homepage: http://www.gromacs.org/ Description: Molecular dynamics sim, binaries for OpenMPI parallelization GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. . It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers. . This package contains only the core simulation engine with parallel support using the OpenMPI interface. 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It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers. drwxr-xr-x root/root 0 2020-01-21 02:44 ./ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/bin/ -rwxr-xr-x root/root 3382 2020-01-01 16:45 ./usr/bin/demux -rwxr-xr-x root/root 232832 2020-01-21 02:44 ./usr/bin/gmx -rwxr-xr-x root/root 232832 2020-01-21 02:44 ./usr/bin/gmx_d -rwxr-xr-x root/root 9008 2020-01-01 16:45 ./usr/bin/xplor2gmx drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/doc/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/doc/gromacs/ -rw-r--r-- root/root 267 2020-01-01 16:45 ./usr/share/doc/gromacs/AUTHORS -rw-r--r-- root/root 3655 2020-01-02 02:08 ./usr/share/doc/gromacs/README.Debian -rw-r--r-- root/root 2343 2020-01-21 02:44 ./usr/share/doc/gromacs/README.gz lrwxrwxrwx root/root 0 2020-01-21 02:44 ./usr/share/doc/gromacs/changelog.Debian.gz -> ../libgromacs5/changelog.Debian.gz -rw-r--r-- root/root 30450 2020-01-08 02:07 ./usr/share/doc/gromacs/copyright libgromacs-dev_2020-2_amd64.deb ------------------------------- new debian package, version 2.0. size 82004 bytes: control archive=2756 bytes. 1251 bytes, 27 lines control 4917 bytes, 65 lines md5sums Package: libgromacs-dev Source: gromacs Version: 2020-2 Architecture: amd64 Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 489 Depends: fftw3-dev, libgromacs5 (= 2020-2) Recommends: gromacs-data Suggests: gromacs-mpich (= 2020-2) | gromacs-openmpi (= 2020-2), libmpich-dev, libx11-dev, zlib1g-dev Section: libdevel Priority: optional Homepage: http://www.gromacs.org/ Description: GROMACS molecular dynamics sim, development kit GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. . It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers. . This package contains header files and static libraries for development purposes, plus sample Makefiles. 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./usr/share/gromacs/template/cmake/FindGROMACS.cmake -rw-r--r-- root/root 7036 2020-01-01 16:45 ./usr/share/gromacs/template/template.cpp libgromacs5_2020-2_amd64.deb ---------------------------- new debian package, version 2.0. size 11383048 bytes: control archive=1288 bytes. 1188 bytes, 24 lines control 462 bytes, 6 lines md5sums 106 bytes, 3 lines shlibs 74 bytes, 2 lines triggers Package: libgromacs5 Source: gromacs Version: 2020-2 Architecture: amd64 Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 30600 Depends: libblas3 | libblas.so.3, libc6 (>= 2.29), libfftw3-double3 (>= 3.3.5), libfftw3-single3 (>= 3.3.5), libgcc1 (>= 1:3.0), libgomp1 (>= 6), libhwloc15 (>= 2.1.0+dfsg), liblapack3 | liblapack.so.3, libstdc++6 (>= 7), zlib1g (>= 1:1.2.0) Section: libs Priority: optional Multi-Arch: same Homepage: http://www.gromacs.org/ Description: GROMACS molecular dynamics sim, shared libraries GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. . It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non- biological systems, e.g. polymers. . This package contains the shared library, libgromacs. drwxr-xr-x root/root 0 2020-01-21 02:44 ./ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/lib/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/lib/x86_64-linux-gnu/ lrwxrwxrwx root/root 0 2020-01-21 02:44 ./usr/lib/x86_64-linux-gnu/libgmxapi.so.0 -> libgmxapi.so.0.1.0 -rw-r--r-- root/root 202944 2020-01-21 02:44 ./usr/lib/x86_64-linux-gnu/libgmxapi.so.0.1.0 lrwxrwxrwx root/root 0 2020-01-21 02:44 ./usr/lib/x86_64-linux-gnu/libgromacs.so.5 -> libgromacs.so.5.0.0 -rw-r--r-- root/root 15276768 2020-01-21 02:44 ./usr/lib/x86_64-linux-gnu/libgromacs.so.5.0.0 lrwxrwxrwx root/root 0 2020-01-21 02:44 ./usr/lib/x86_64-linux-gnu/libgromacs_d.so.5 -> libgromacs_d.so.5.0.0 -rw-r--r-- root/root 15790624 2020-01-21 02:44 ./usr/lib/x86_64-linux-gnu/libgromacs_d.so.5.0.0 drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/doc/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/doc/libgromacs5/ -rw-r--r-- root/root 1719 2020-01-21 02:44 ./usr/share/doc/libgromacs5/changelog.Debian.gz -rw-r--r-- root/root 30450 2020-01-08 02:07 ./usr/share/doc/libgromacs5/copyright drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/lintian/ drwxr-xr-x root/root 0 2020-01-21 02:44 ./usr/share/lintian/overrides/ -rw-r--r-- root/root 178 2020-01-08 02:07 ./usr/share/lintian/overrides/libgromacs5 +------------------------------------------------------------------------------+ | Post Build | +------------------------------------------------------------------------------+ +------------------------------------------------------------------------------+ | Cleanup | +------------------------------------------------------------------------------+ Purging /<> Not removing build depends: as requested +------------------------------------------------------------------------------+ | Summary | +------------------------------------------------------------------------------+ Build Architecture: amd64 Build-Space: 21486216 Build-Time: 3642 Distribution: focal-proposed Host Architecture: amd64 Install-Time: 54 Job: gromacs_2020-2.dsc Machine Architecture: amd64 Package: gromacs Package-Time: 3697 Source-Version: 2020-2 Space: 21486216 Status: successful Version: 2020-2 -------------------------------------------------------------------------------- Finished at 20200121-1214 Build needed 01:01:37, 21486216k disc space RUN: /usr/share/launchpad-buildd/bin/in-target scan-for-processes --backend=chroot --series=focal --arch=amd64 PACKAGEBUILD-18593787 Scanning for processes to kill in build PACKAGEBUILD-18593787